From d5f5162b182a8b2f7a40d50b6877beb2a52297bc Mon Sep 17 00:00:00 2001 From: Pawel Krupa Date: Wed, 24 Oct 2012 08:23:20 +0200 Subject: [PATCH] New microcanonical examples. --- .../microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp | 9 +- .../RESPA/ff_1l2y/1L2Y_micro.out_GB000 | 412 ++++++++++++++++++ .../RESPA/ff_1l2y/1L2Y_micro_000.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_001.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_002.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_003.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_004.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_005.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_006.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_007.rst | 152 +++---- .../RESPA/ff_1l2y/1L2Y_micro_GB000.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB001.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB002.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB003.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB004.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB005.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB006.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_GB007.stat | 202 ++++----- .../RESPA/ff_1l2y/1L2Y_micro_MD000.cx | Bin 35468 -> 35036 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD001.cx | Bin 35440 -> 34960 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD002.cx | Bin 22740 -> 34992 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD003.cx | Bin 35484 -> 35016 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD004.cx | Bin 21340 -> 35004 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD005.cx | Bin 35456 -> 35016 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD006.cx | Bin 35404 -> 35052 bytes .../RESPA/ff_1l2y/1L2Y_micro_MD007.cx | Bin 17376 -> 35060 bytes .../unres/new/microcanonical/RESPA/ff_1l2y/fort.2 | 61 +++ .../new/microcanonical/RESPA/ff_1l2y/unres.csh | 1 + .../new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp | 9 +- .../RESPA/ff_gab/1L2Y_micro.out_GB000 | 455 ++++++++++++++++++++ .../microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_002.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_005.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_006.rst | 152 +++---- .../microcanonical/RESPA/ff_gab/1L2Y_micro_007.rst | 152 +++---- .../RESPA/ff_gab/1L2Y_micro_GB000.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB001.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB002.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB003.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB004.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB005.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB006.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_GB007.stat | 202 ++++----- .../RESPA/ff_gab/1L2Y_micro_MD000.cx | Bin 35032 -> 35148 bytes .../RESPA/ff_gab/1L2Y_micro_MD001.cx | Bin 35048 -> 35032 bytes .../RESPA/ff_gab/1L2Y_micro_MD002.cx | Bin 35072 -> 35100 bytes .../RESPA/ff_gab/1L2Y_micro_MD003.cx | Bin 35072 -> 35076 bytes .../RESPA/ff_gab/1L2Y_micro_MD004.cx | Bin 35084 -> 35116 bytes .../RESPA/ff_gab/1L2Y_micro_MD005.cx | Bin 35148 -> 35156 bytes .../RESPA/ff_gab/1L2Y_micro_MD006.cx | Bin 35088 -> 35076 bytes .../RESPA/ff_gab/1L2Y_micro_MD007.cx | Bin 35020 -> 35048 bytes .../unres/new/microcanonical/RESPA/ff_gab/fort.2 | 133 ++++++ .../new/microcanonical/RESPA/ff_gab/unres.csh | 3 +- .../new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp | 9 +- .../VTS/ff_1l2y/1L2Y_micro.out_GB000 | 177 ++++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_001.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_002.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_003.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_004.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_005.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_006.rst | 152 +++---- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_007.rst | 152 +++---- .../VTS/ff_1l2y/1L2Y_micro_GB000.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB001.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB002.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB003.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB004.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB005.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB006.stat | 202 ++++----- .../VTS/ff_1l2y/1L2Y_micro_GB007.stat | 202 ++++----- .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD000.cx | Bin 35216 -> 34976 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD001.cx | Bin 35568 -> 34952 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD002.cx | Bin 35424 -> 35020 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD003.cx | Bin 35316 -> 34988 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD004.cx | Bin 35536 -> 35056 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD005.cx | Bin 35256 -> 34972 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD006.cx | Bin 35196 -> 35016 bytes .../microcanonical/VTS/ff_1l2y/1L2Y_micro_MD007.cx | Bin 35564 -> 35020 bytes .../unres/new/microcanonical/VTS/ff_1l2y/fort.2 | 6 +- .../new/microcanonical/VTS/ff_gab/1L2Y_micro.inp | 9 +- .../microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 | 405 +++++++++++++++++ .../microcanonical/VTS/ff_gab/1L2Y_micro_000.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_001.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_002.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_003.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_004.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_005.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_006.rst | 152 +++---- .../microcanonical/VTS/ff_gab/1L2Y_micro_007.rst | 152 +++---- .../VTS/ff_gab/1L2Y_micro_GB000.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB001.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB002.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB003.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB004.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB005.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB006.stat | 202 ++++----- .../VTS/ff_gab/1L2Y_micro_GB007.stat | 202 ++++----- .../microcanonical/VTS/ff_gab/1L2Y_micro_MD000.cx | Bin 35032 -> 35112 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD001.cx | Bin 35048 -> 35084 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD002.cx | Bin 35072 -> 35088 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD003.cx | Bin 35072 -> 35092 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD004.cx | Bin 35084 -> 35140 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD005.cx | Bin 35148 -> 35108 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD006.cx | Bin 35088 -> 35060 bytes .../microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx | Bin 35020 -> 35032 bytes .../unres/new/microcanonical/VTS/ff_gab/fort.2 | 13 + .../unres/new/microcanonical/VTS/ff_gab/start.mat | 2 +- .../unres/new/microcanonical/VTS/ff_gab/unres.csh | 3 +- 112 files changed, 7252 insertions(+), 5783 deletions(-) create mode 100644 examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 create mode 100644 examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 create mode 100644 examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 create mode 100644 examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 create mode 100644 examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 create mode 100644 examples/unres/new/microcanonical/VTS/ff_gab/fort.2 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp index abdeb80..8cdd083 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp @@ -1,15 +1,12 @@ 1L2Y microcanonical simulation with A-MTS algorithm in ff_1l2y -SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & -tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 +SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 RESPA +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & +t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & CUTOFF=7.00000 WCORR4=0.00000 ../../../1L2Y.pdb -22 - D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO - SER D 0 0 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..a1cae09 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 @@ -0,0 +1,412 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : + /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 303 + compiled Mon Jul 23 17:44:56 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.01000 natural units + 0.48900 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 20.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Microcanonical mode calculation + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending) +ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.386200E+01 (total) + +Initial: + Kinetic energy 3.07644E+01 + potential energy 6.38620E+01 + total energy 9.46264E+01 + + maximum acceleration 1.97191E+00 + + acceleration/energy drift too large 24.8795828613454 + 0.393622871058234 split increased to 2 itime 49077 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.55145E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.82531E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 385.605468750000 sec diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst index 3937eea..a7a92a5 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 2154.43046049839 1658.42296625078 - 3812.85342674917 300.000000000000 + 10000.0000001719 74.6180662269356 21.3217961012105 + 95.9398623281461 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.28287E+00 0.12620E+01 -0.84755E+00 - -0.79436E+00 0.13794E+01 0.27060E+00 - -0.15268E+01 -0.21810E+01 -0.23297E+00 - 0.37289E+01 0.14143E+01 0.43467E-02 - -0.35470E+01 -0.17542E+01 0.14071E+00 - 0.11919E+01 0.70447E-01 -0.10011E+00 - -0.30517E+00 0.12337E+01 -0.11972E+01 - -0.26839E+00 -0.15233E+01 0.99370E+00 - 0.62602E+00 0.18650E+01 0.59165E+00 - -0.65074E+00 -0.17051E+01 -0.17248E+00 - -0.33398E+00 0.20857E+01 0.71056E+00 - 0.49028E+00 -0.21999E+00 -0.86985E+00 - -0.89351E+00 -0.27157E+01 0.22492E+00 - 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300.000 12.555 0 - 800000 80000.00 2950.488 1753.323 4703.810 7.24 0.000 1.000 0.288 1.205 26768.349 300.000 10.851 0 - 810000 81000.00 3072.313 1562.886 4635.199 9.85 0.071 0.667 0.197 0.238 27873.615 300.000 12.433 0 - 820000 82000.00 2662.572 1917.668 4580.241 11.88 0.000 1.000 0.182 1.591 24156.231 300.000 14.737 0 - 830000 83000.00 3023.221 1659.508 4682.729 8.53 0.071 0.000 0.136 3.821 27428.222 300.000 11.326 0 - 840000 84000.00 2993.463 1572.417 4565.880 7.39 0.071 0.750 0.216 1.789 27158.246 300.000 9.677 0 - 850000 85000.00 2547.198 1862.890 4410.089 8.64 0.000 1.000 0.136 6.305 23109.501 300.000 12.620 0 - 860000 86000.00 3010.404 1811.964 4822.368 8.98 0.071 0.500 0.136 2.834 27311.936 300.000 12.950 0 - 870000 87000.00 3377.855 1189.708 4567.563 6.05 0.000 1.000 0.250 1.926 30645.646 300.000 9.951 0 - 880000 88000.00 3378.262 1704.655 5082.917 8.18 0.000 1.000 0.227 3.314 30649.339 300.000 11.217 0 - 890000 89000.00 3713.171 1558.006 5271.177 8.66 0.000 1.000 0.136 2.703 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300.000 10.220 0 + 100000 1000.00 68.473 27.467 95.940 7.24 0.143 0.500 0.193 0.098 621.227 300.000 9.345 0 + 110000 1100.00 52.219 43.723 95.942 7.50 0.071 0.750 0.273 0.029 473.753 300.000 9.883 0 + 120000 1200.00 76.623 19.318 95.941 8.05 0.071 0.800 0.227 0.056 695.162 300.000 10.659 0 + 130000 1300.00 64.789 31.153 95.942 9.05 0.000 NaN NaN 0.023 587.796 300.000 13.081 0 + 140000 1400.00 67.938 28.004 95.942 7.17 0.143 0.500 0.148 0.030 616.369 300.000 11.028 0 + 150000 1500.00 74.491 21.450 95.942 6.77 0.000 1.000 0.193 0.039 675.823 300.000 9.147 0 + 160000 1600.00 71.322 24.619 95.941 6.56 0.071 0.000 0.136 0.021 647.072 300.000 10.781 0 + 170000 1700.00 63.652 32.290 95.942 7.71 0.143 0.333 0.136 0.035 577.485 300.000 11.406 0 + 180000 1800.00 68.410 27.532 95.941 8.46 0.071 0.000 0.227 0.071 620.650 300.000 11.207 0 + 190000 1900.00 69.244 26.698 95.942 9.77 0.000 1.000 0.197 0.039 628.215 300.000 11.993 0 + 200000 2000.00 64.645 31.297 95.942 8.82 0.071 0.667 0.182 0.040 586.489 300.000 11.114 0 + 210000 2100.00 75.004 20.938 95.942 6.19 0.214 0.400 0.245 0.030 680.473 300.000 7.919 0 + 220000 2200.00 65.763 30.179 95.941 6.06 0.000 1.000 0.300 0.021 596.633 300.000 8.784 0 + 230000 2300.00 60.281 35.661 95.942 5.55 0.143 0.333 0.182 0.016 546.899 300.000 9.308 0 + 240000 2400.00 66.450 29.492 95.942 4.69 0.000 NaN NaN 0.047 602.866 300.000 8.321 0 + 250000 2500.00 70.304 25.637 95.941 5.28 0.071 0.000 0.136 0.026 637.837 300.000 8.929 0 + 260000 2600.00 73.006 22.936 95.942 4.76 0.071 0.875 0.233 0.084 662.347 300.000 8.490 0 + 270000 2700.00 65.570 30.372 95.941 5.86 0.143 0.500 0.136 0.034 594.883 300.000 9.426 0 + 280000 2800.00 66.825 29.116 95.941 5.28 0.071 0.800 0.227 0.059 606.272 300.000 7.356 0 + 290000 2900.00 71.196 24.746 95.942 6.55 0.071 0.667 0.136 0.021 645.924 300.000 8.902 0 + 300000 3000.00 65.255 30.687 95.941 6.32 0.143 0.714 0.195 0.015 592.023 300.000 8.423 0 + 310000 3100.00 74.353 21.588 95.941 7.14 0.000 1.000 0.136 0.058 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663.941 300.000 8.614 0 + 430000 4300.00 67.644 28.298 95.942 5.13 0.214 0.667 0.212 0.026 613.699 300.000 8.180 0 + 440000 4400.00 56.041 39.901 95.942 6.89 0.000 1.000 0.432 0.010 508.433 300.000 10.332 0 + 450000 4500.00 65.097 30.844 95.941 5.10 0.071 0.833 0.318 0.053 590.592 300.000 8.719 0 + 460000 4600.00 69.089 26.853 95.942 4.81 0.143 0.500 0.193 0.018 626.813 300.000 8.945 0 + 470000 4700.00 61.508 34.433 95.941 5.26 0.000 1.000 0.464 0.042 558.032 300.000 8.854 0 + 480000 4800.00 63.408 32.534 95.942 5.27 0.071 0.750 0.216 0.018 575.270 300.000 9.060 0 + 490000 4900.00 77.208 18.734 95.942 8.20 0.286 0.200 0.136 0.017 700.474 300.000 11.012 0 + 500000 5000.00 58.785 37.156 95.942 8.80 0.071 0.667 0.136 0.025 533.330 300.000 11.435 0 + 510000 5100.00 74.819 21.122 95.941 5.63 0.143 0.333 0.167 0.024 678.800 300.000 10.066 0 + 520000 5200.00 64.979 30.962 95.941 4.02 0.143 0.667 0.227 0.042 589.525 300.000 7.701 0 + 530000 5300.00 74.142 21.799 95.942 5.32 0.071 0.833 0.227 0.033 672.659 300.000 7.384 0 + 540000 5400.00 74.074 21.868 95.942 4.36 0.000 1.000 0.500 0.030 672.039 300.000 7.045 0 + 550000 5500.00 60.156 35.785 95.941 5.40 0.000 1.000 0.159 0.020 545.768 300.000 9.694 0 + 560000 5600.00 59.677 36.265 95.942 5.63 0.143 0.600 0.191 0.016 541.418 300.000 9.588 0 + 570000 5700.00 67.898 28.042 95.941 6.16 0.000 1.000 0.379 0.024 616.010 300.000 8.782 0 + 580000 5800.00 71.089 24.851 95.941 5.91 0.000 1.000 0.307 0.047 644.960 300.000 8.177 0 + 590000 5900.00 76.287 19.654 95.942 6.08 0.000 1.000 0.136 0.017 692.117 300.000 9.103 0 + 600000 6000.00 64.303 31.638 95.941 5.52 0.000 1.000 0.136 0.017 583.389 300.000 8.560 0 + 610000 6100.00 56.444 39.497 95.942 5.51 0.143 0.500 0.159 0.054 512.093 300.000 9.921 0 + 620000 6200.00 75.090 20.851 95.941 8.79 0.071 0.833 0.182 0.024 681.259 300.000 11.133 0 + 630000 6300.00 73.123 22.818 95.941 9.72 0.143 0.000 0.136 0.038 663.411 300.000 11.946 0 + 640000 6400.00 74.398 21.544 95.941 7.54 0.143 0.500 0.159 0.035 674.976 300.000 10.516 0 + 650000 6500.00 71.605 24.336 95.941 4.77 0.071 0.857 0.273 0.079 649.639 300.000 7.767 0 + 660000 6600.00 72.347 23.594 95.941 3.79 0.071 0.750 0.227 0.060 656.371 300.000 8.761 0 + 670000 6700.00 70.678 25.262 95.940 4.77 0.143 0.333 0.136 0.061 641.230 300.000 8.497 0 + 680000 6800.00 64.484 31.458 95.942 7.43 0.000 1.000 0.227 0.020 585.034 300.000 9.380 0 + 690000 6900.00 68.482 27.459 95.941 7.57 0.000 1.000 0.333 0.056 621.307 300.000 8.432 0 + 700000 7000.00 69.868 26.073 95.941 6.59 0.143 0.600 0.300 0.064 633.879 300.000 8.052 0 + 710000 7100.00 75.480 20.460 95.940 6.23 0.071 0.667 0.197 0.031 684.796 300.000 9.745 0 + 720000 7200.00 72.425 23.517 95.942 6.73 0.143 0.667 0.326 0.027 657.077 300.000 8.414 0 + 730000 7300.00 72.363 23.578 95.941 6.95 0.143 0.333 0.182 0.022 656.513 300.000 9.751 0 + 740000 7400.00 74.996 20.945 95.941 7.19 0.000 1.000 0.182 0.039 680.405 300.000 11.283 0 + 750000 7500.00 55.178 40.764 95.942 8.79 0.000 1.000 0.227 0.046 500.602 300.000 12.783 0 + 760000 7600.00 76.950 18.991 95.941 7.25 0.143 0.500 0.182 0.022 698.130 300.000 10.298 0 + 770000 7700.00 61.580 34.361 95.941 6.92 0.000 1.000 0.212 0.024 558.688 300.000 9.745 0 + 780000 7800.00 75.891 20.050 95.941 6.32 0.143 0.600 0.182 0.031 688.521 300.000 9.842 0 + 790000 7900.00 73.004 22.937 95.941 5.63 0.071 0.667 0.197 0.030 662.333 300.000 9.770 0 + 800000 8000.00 76.672 19.268 95.940 5.76 0.143 0.500 0.170 0.051 695.610 300.000 8.355 0 + 810000 8100.00 66.137 29.805 95.942 6.00 0.071 0.800 0.209 0.025 600.027 300.000 8.995 0 + 820000 8200.00 63.782 32.160 95.942 7.38 0.071 0.667 0.136 0.013 578.661 300.000 9.185 0 + 830000 8300.00 69.709 26.232 95.942 7.43 0.071 0.667 0.182 0.044 632.439 300.000 8.704 0 + 840000 8400.00 74.738 21.203 95.941 8.15 0.071 0.500 0.136 0.024 678.057 300.000 11.311 0 + 850000 8500.00 70.977 24.965 95.941 8.91 0.071 0.750 0.216 0.036 643.937 300.000 10.762 0 + 860000 8600.00 70.401 25.540 95.941 6.93 0.000 1.000 0.182 0.030 638.715 300.000 10.115 0 + 870000 8700.00 65.430 30.511 95.941 6.41 0.214 0.500 0.174 0.032 593.616 300.000 9.005 0 + 880000 8800.00 63.999 31.942 95.942 7.62 0.000 NaN NaN 0.042 580.636 300.000 11.465 0 + 890000 8900.00 58.117 37.824 95.942 9.86 0.000 1.000 0.136 0.037 527.272 300.000 13.608 0 + 900000 9000.00 60.036 35.905 95.941 9.60 0.000 NaN NaN 0.040 544.680 300.000 13.360 0 + 910000 9100.00 61.523 34.417 95.941 8.11 0.000 NaN NaN 0.049 558.170 300.000 12.162 0 + 920000 9200.00 62.857 33.086 95.943 6.26 0.071 0.667 0.258 0.027 570.269 300.000 9.815 0 + 930000 9300.00 55.509 40.433 95.942 5.48 0.143 0.600 0.191 0.048 503.605 300.000 9.031 0 + 940000 9400.00 58.204 37.737 95.940 6.00 0.143 0.500 0.170 0.055 528.053 300.000 9.541 0 + 950000 9500.00 69.489 26.451 95.940 6.15 0.000 1.000 0.159 0.061 630.442 300.000 10.608 0 + 960000 9600.00 74.458 21.483 95.941 7.47 0.000 NaN NaN 0.045 675.523 300.000 11.136 0 + 970000 9700.00 68.813 27.129 95.942 8.52 0.000 1.000 0.227 0.023 624.304 300.000 11.965 0 + 980000 9800.00 63.724 32.218 95.942 8.16 0.000 NaN NaN 0.046 578.138 300.000 10.802 0 + 990000 9900.00 83.199 12.741 95.940 8.23 0.143 0.500 0.159 0.068 754.821 300.000 10.495 0 + 1000000 10000.00 74.618 21.322 95.940 6.44 0.357 0.286 0.169 0.099 676.974 300.000 9.954 0 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB001.stat b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB001.stat index ed5b560..a93f014 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB001.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB001.stat @@ -1,101 +1,101 @@ - 0 0.00 30.401 115.074 145.475 12.87 0.000 NaN NaN 4.850 275.816 300.000 15.552 1 - 10000 1000.00 96.321 64.972 161.293 5.96 0.071 0.667 0.227 0.362 873.873 300.000 8.560 1 - 20000 2000.00 110.866 61.962 172.828 7.60 0.143 0.778 0.318 0.541 1005.831 300.000 9.734 1 - 30000 3000.00 120.236 52.885 173.122 8.55 0.071 0.000 0.136 0.800 1090.848 300.000 10.374 1 - 40000 4000.00 116.568 76.906 193.475 5.31 0.071 0.667 0.227 1.119 1057.569 300.000 8.241 1 - 50000 5000.00 165.234 84.113 249.347 5.29 0.214 0.500 0.174 0.335 1499.089 300.000 8.993 1 - 60000 6000.00 164.764 101.493 266.257 8.36 0.071 0.667 0.167 0.385 1494.826 300.000 10.458 1 - 70000 7000.00 209.383 105.554 314.937 5.28 0.143 0.500 0.227 0.638 1899.630 300.000 9.016 1 - 80000 8000.00 242.296 109.607 351.904 11.17 0.000 NaN NaN 0.191 2198.237 300.000 14.054 1 - 90000 9000.00 385.233 185.217 570.449 9.65 0.000 1.000 0.136 1.324 3495.030 300.000 13.499 1 - 100000 10000.00 407.644 272.410 680.054 5.43 0.000 1.000 0.159 0.651 3698.353 300.000 8.745 1 - 110000 11000.00 640.911 296.761 937.672 5.24 0.143 0.600 0.427 1.105 5814.674 300.000 7.562 1 - 120000 12000.00 776.320 559.843 1336.163 4.81 0.071 0.500 0.136 1.483 7043.173 300.000 9.030 1 - 130000 13000.00 1128.682 586.485 1715.168 10.02 0.000 NaN NaN 0.563 10239.989 300.000 13.471 1 - 140000 14000.00 1229.717 756.745 1986.463 7.76 0.000 NaN NaN 3.060 11156.631 300.000 11.591 1 - 150000 15000.00 1438.847 945.048 2383.895 8.62 0.000 1.000 0.136 3.970 13053.967 300.000 12.980 1 - 160000 16000.00 1806.634 1024.613 2831.247 9.20 0.000 1.000 0.205 2.833 16390.719 300.000 13.485 1 - 170000 17000.00 2226.875 1006.875 3233.750 5.92 0.000 1.000 0.136 4.304 20203.359 300.000 9.730 1 - 180000 18000.00 2311.835 1304.522 3616.356 11.53 0.071 0.500 0.159 3.665 20974.159 300.000 13.881 1 - 190000 19000.00 2203.194 1263.190 3466.384 6.26 0.071 0.500 0.295 2.515 19988.513 300.000 8.819 1 - 200000 20000.00 2213.273 1059.577 3272.850 7.00 0.143 0.750 0.227 0.631 20079.953 300.000 9.521 1 - 210000 21000.00 1941.155 1082.727 3023.883 9.38 0.000 NaN NaN 1.533 17611.164 300.000 11.786 1 - 220000 22000.00 1986.269 917.661 2903.930 9.66 0.000 1.000 0.303 1.431 18020.459 300.000 11.421 1 - 230000 23000.00 1955.450 1327.756 3283.206 8.37 0.071 0.500 0.159 0.415 17740.851 300.000 12.812 1 - 240000 24000.00 2724.587 1106.945 3831.532 6.50 0.000 1.000 0.218 1.394 24718.861 300.000 9.481 1 - 250000 25000.00 2312.746 1224.047 3536.793 9.80 0.000 1.000 0.295 0.332 20982.424 300.000 12.545 1 - 260000 26000.00 2405.067 1330.658 3735.725 8.95 0.071 0.667 0.136 4.862 21820.014 300.000 11.814 1 - 270000 27000.00 2583.840 1598.856 4182.695 5.24 0.143 0.667 0.197 0.733 23441.929 300.000 8.552 1 - 280000 28000.00 2729.820 1351.180 4081.000 9.23 0.071 0.500 0.136 0.589 24766.336 300.000 13.477 1 - 290000 29000.00 3020.686 1551.961 4572.646 6.82 0.000 1.000 0.136 2.871 27405.220 300.000 11.159 1 - 300000 30000.00 2952.520 1402.658 4355.178 5.02 0.000 1.000 0.227 4.709 26786.784 300.000 9.116 1 - 310000 31000.00 2436.907 1962.096 4399.003 5.97 0.000 NaN NaN 4.047 22108.884 300.000 9.815 1 - 320000 32000.00 2614.909 1394.346 4009.255 6.31 0.000 1.000 0.364 0.386 23723.808 300.000 8.682 1 - 330000 33000.00 2339.904 1547.637 3887.541 7.94 0.071 0.500 0.159 1.758 21228.818 300.000 12.435 1 - 340000 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44000.00 2768.682 1549.256 4317.938 8.08 0.000 1.000 0.159 1.713 25118.912 300.000 11.801 1 - 450000 45000.00 3111.932 1501.432 4613.363 8.90 0.000 NaN NaN 3.081 28233.053 300.000 12.978 1 - 460000 46000.00 3194.343 1407.723 4602.066 8.92 0.000 NaN NaN 3.376 28980.730 300.000 13.183 1 - 470000 47000.00 3590.730 1550.250 5140.980 5.30 0.143 0.500 0.170 1.791 32576.959 300.000 9.176 1 - 480000 48000.00 2991.574 1879.892 4871.466 10.23 0.000 NaN NaN 3.753 27141.100 300.000 12.543 1 - 490000 49000.00 3040.374 1321.154 4361.529 10.95 0.071 0.000 0.136 5.705 27583.847 300.000 13.577 1 - 500000 50000.00 2638.977 1344.092 3983.069 6.41 0.000 1.000 0.182 2.481 23942.161 300.000 10.065 1 - 510000 51000.00 2547.865 1553.543 4101.408 9.42 0.000 NaN NaN 2.550 23115.552 300.000 13.309 1 - 520000 52000.00 2444.153 1343.539 3787.693 8.12 0.000 NaN NaN 6.063 22174.620 300.000 10.666 1 - 530000 53000.00 2121.935 1361.182 3483.116 8.23 0.000 1.000 0.318 0.477 19251.288 300.000 12.010 1 - 540000 54000.00 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18.421 91.270 5.26 0.071 0.857 0.279 0.024 660.923 300.000 8.237 1 + 480000 4800.00 64.337 26.934 91.271 7.33 0.143 0.500 0.193 0.032 583.702 300.000 10.462 1 + 490000 4900.00 62.175 29.095 91.270 7.54 0.000 1.000 0.136 0.037 564.087 300.000 11.745 1 + 500000 5000.00 67.491 23.778 91.270 5.12 0.071 0.500 0.136 0.055 612.315 300.000 9.930 1 + 510000 5100.00 69.091 22.179 91.269 6.41 0.000 1.000 0.536 0.043 626.827 300.000 8.738 1 + 520000 5200.00 60.375 30.895 91.270 5.70 0.071 0.800 0.282 0.022 547.757 300.000 7.713 1 + 530000 5300.00 55.277 35.993 91.270 7.64 0.071 0.500 0.205 0.019 501.504 300.000 11.038 1 + 540000 5400.00 64.391 26.880 91.271 7.86 0.071 0.667 0.152 0.022 584.185 300.000 11.302 1 + 550000 5500.00 68.571 22.698 91.270 8.63 0.143 0.600 0.164 0.034 622.116 300.000 11.167 1 + 560000 5600.00 61.217 30.053 91.271 7.54 0.214 0.625 0.193 0.080 555.396 300.000 9.619 1 + 570000 5700.00 69.016 22.254 91.270 6.10 0.071 0.833 0.258 0.065 626.149 300.000 10.097 1 + 580000 5800.00 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b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB002.stat index 5c20b85..09816d1 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ - 0 0.00 33.444 115.074 148.518 12.87 0.000 NaN NaN 4.850 303.422 300.000 15.552 2 - 10000 1000.00 90.081 57.917 147.999 4.61 0.000 NaN NaN 0.571 817.264 300.000 8.527 2 - 20000 2000.00 126.433 83.287 209.721 4.92 0.071 0.833 0.394 0.797 1147.070 300.000 7.778 2 - 30000 3000.00 118.695 98.745 217.440 6.17 0.071 0.500 0.159 0.648 1076.866 300.000 8.883 2 - 40000 4000.00 124.559 97.596 222.155 6.67 0.000 1.000 0.182 0.803 1130.063 300.000 9.851 2 - 50000 5000.00 147.404 82.987 230.392 6.30 0.071 0.500 0.182 1.727 1337.329 300.000 10.402 2 - 60000 6000.00 171.208 78.847 250.056 7.52 0.000 NaN NaN 0.232 1553.291 300.000 10.128 2 - 70000 7000.00 197.472 104.659 302.131 4.66 0.071 0.500 0.182 0.797 1791.568 300.000 9.480 2 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2759.167 1602.890 4362.058 6.96 0.071 0.750 0.182 0.345 25032.592 300.000 10.194 2 - 390000 39000.00 2835.731 1018.119 3853.850 6.65 0.000 NaN NaN 2.380 25727.214 300.000 11.091 2 - 400000 40000.00 2675.427 1587.632 4263.058 7.86 0.000 NaN NaN 2.443 24272.854 300.000 11.862 2 - 410000 41000.00 2427.210 1484.211 3911.421 8.21 0.071 0.667 0.197 3.265 22020.899 300.000 10.603 2 - 420000 42000.00 2368.421 1389.214 3757.635 9.02 0.071 0.500 0.136 3.284 21487.536 300.000 12.291 2 - 430000 43000.00 2819.923 1435.127 4255.050 9.73 0.000 NaN NaN 2.379 25583.796 300.000 11.752 2 - 440000 44000.00 2618.795 1061.577 3680.372 7.69 0.000 1.000 0.191 2.118 23759.059 300.000 11.090 2 - 450000 45000.00 2274.505 1583.594 3858.099 7.34 0.000 NaN NaN 2.525 20635.485 300.000 11.024 2 - 460000 46000.00 2424.346 1537.643 3961.988 7.62 0.071 0.750 0.375 5.898 21994.915 300.000 9.794 2 - 470000 47000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 480000 48000.00 NaN************ NaN 10.00 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850000 85000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 860000 86000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 870000 87000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 880000 88000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 890000 89000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 900000 90000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 910000 91000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 920000 92000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 930000 93000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 940000 94000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 950000 95000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 960000 96000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 970000 97000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 980000 98000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 990000 99000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 - 1000000 100000.00 NaN************ NaN 10.00 0.000 NaN NaN 0.000 NaN 300.000 NaN 2 + 0 0.00 33.415 63.862 97.277 0.00 1.000 0.000 0.308 1.972 303.155 300.000 7.001 2 + 10000 100.00 76.434 20.836 97.270 4.02 0.286 0.429 0.240 0.057 693.448 300.000 8.444 2 + 20000 200.00 71.239 26.031 97.270 4.31 0.071 0.857 0.227 0.022 646.317 300.000 8.686 2 + 30000 300.00 64.785 32.487 97.272 5.60 0.143 0.600 0.173 0.049 587.759 300.000 9.926 2 + 40000 400.00 75.812 21.458 97.270 6.47 0.000 1.000 0.318 0.016 687.802 300.000 7.969 2 + 50000 500.00 67.758 29.512 97.270 6.29 0.071 0.667 0.227 0.031 614.736 300.000 8.107 2 + 60000 600.00 76.562 20.708 97.270 5.09 0.071 0.800 0.345 0.079 694.611 300.000 7.743 2 + 70000 700.00 65.837 31.434 97.271 3.83 0.214 0.750 0.386 0.023 597.308 300.000 7.234 2 + 80000 800.00 73.640 23.629 97.269 4.97 0.000 1.000 0.227 0.074 668.098 300.000 9.150 2 + 90000 900.00 61.868 35.403 97.271 7.03 0.071 0.800 0.227 0.025 561.301 300.000 10.136 2 + 100000 1000.00 81.793 15.478 97.270 9.46 0.143 0.333 0.167 0.060 742.064 300.000 12.200 2 + 110000 1100.00 66.157 31.113 97.270 6.96 0.071 0.800 0.173 0.037 600.207 300.000 9.468 2 + 120000 1200.00 78.649 18.622 97.271 6.04 0.071 0.750 0.261 0.044 713.544 300.000 7.986 2 + 130000 1300.00 69.267 28.003 97.270 5.22 0.000 1.000 0.356 0.016 628.427 300.000 7.553 2 + 140000 1400.00 79.721 20.209 99.931 5.22 0.071 0.889 0.227 0.046 723.273 300.000 8.791 2 + 150000 1500.00 74.145 25.784 99.929 5.13 0.000 1.000 0.336 0.061 672.678 300.000 9.537 2 + 160000 1600.00 71.271 28.658 99.929 9.39 0.143 0.500 0.159 0.026 646.611 300.000 11.765 2 + 170000 1700.00 57.513 42.417 99.930 10.88 0.071 0.500 0.182 0.048 521.789 300.000 14.766 2 + 180000 1800.00 64.952 34.977 99.929 7.67 0.000 NaN NaN 0.048 589.276 300.000 12.618 2 + 190000 1900.00 82.006 17.923 99.929 5.40 0.071 0.857 0.299 0.050 743.998 300.000 7.358 2 + 200000 2000.00 69.019 30.911 99.930 6.01 0.071 0.667 0.212 0.029 626.178 300.000 9.367 2 + 210000 2100.00 71.014 28.916 99.930 6.96 0.000 1.000 0.261 0.054 644.279 300.000 9.531 2 + 220000 2200.00 61.518 38.412 99.930 7.61 0.000 1.000 0.227 0.043 558.120 300.000 10.547 2 + 230000 2300.00 73.853 26.076 99.929 7.40 0.071 0.667 0.182 0.038 670.031 300.000 10.829 2 + 240000 2400.00 70.987 28.943 99.930 6.76 0.143 0.500 0.148 0.037 644.032 300.000 10.357 2 + 250000 2500.00 79.429 20.499 99.929 6.58 0.071 0.750 0.216 0.033 720.624 300.000 9.963 2 + 260000 2600.00 66.209 33.721 99.929 7.13 0.071 0.750 0.193 0.029 600.681 300.000 9.713 2 + 270000 2700.00 67.802 32.127 99.930 9.16 0.000 1.000 0.273 0.024 615.137 300.000 12.520 2 + 280000 2800.00 65.285 34.644 99.930 8.97 0.000 1.000 0.273 0.019 592.304 300.000 12.322 2 + 290000 2900.00 69.711 30.217 99.928 7.60 0.071 0.833 0.220 0.042 632.452 300.000 9.485 2 + 300000 3000.00 76.459 23.470 99.929 6.63 0.286 0.429 0.162 0.045 693.677 300.000 8.120 2 + 310000 3100.00 72.941 26.989 99.930 5.60 0.071 0.500 0.159 0.010 661.756 300.000 9.740 2 + 320000 3200.00 67.721 32.210 99.930 3.72 0.071 0.500 0.182 0.032 614.399 300.000 8.423 2 + 330000 3300.00 68.546 31.383 99.929 4.99 0.071 0.750 0.182 0.048 621.885 300.000 9.114 2 + 340000 3400.00 70.568 29.361 99.930 10.63 0.071 0.000 0.136 0.025 640.230 300.000 13.595 2 + 350000 3500.00 64.614 35.316 99.930 10.04 0.071 0.000 0.182 0.044 586.208 300.000 12.869 2 + 360000 3600.00 76.002 23.927 99.929 7.57 0.143 0.500 0.159 0.041 689.534 300.000 10.779 2 + 370000 3700.00 74.699 25.229 99.928 4.82 0.071 0.800 0.191 0.023 677.708 300.000 8.001 2 + 380000 3800.00 69.788 30.141 99.929 4.53 0.071 0.800 0.209 0.061 633.149 300.000 8.210 2 + 390000 3900.00 58.083 41.848 99.931 4.61 0.000 1.000 0.386 0.026 526.959 300.000 8.511 2 + 400000 4000.00 66.744 33.185 99.929 4.08 0.357 0.375 0.199 0.039 605.535 300.000 8.062 2 + 410000 4100.00 75.366 24.565 99.931 3.73 0.071 0.800 0.245 0.015 683.760 300.000 7.392 2 + 420000 4200.00 71.777 28.153 99.930 4.23 0.071 0.500 0.182 0.043 651.200 300.000 9.144 2 + 430000 4300.00 58.943 40.988 99.930 5.34 0.143 0.600 0.245 0.042 534.759 300.000 8.080 2 + 440000 4400.00 75.847 24.081 99.928 8.49 0.000 1.000 0.273 0.013 688.121 300.000 9.886 2 + 450000 4500.00 74.169 25.761 99.930 5.88 0.357 0.375 0.170 0.038 672.899 300.000 9.397 2 + 460000 4600.00 74.737 25.192 99.929 5.10 0.143 0.600 0.155 0.040 678.050 300.000 8.996 2 + 470000 4700.00 83.276 16.652 99.928 3.68 0.286 0.556 0.227 0.036 755.525 300.000 7.788 2 + 480000 4800.00 74.971 24.959 99.929 3.64 0.214 0.667 0.222 0.039 680.173 300.000 7.855 2 + 490000 4900.00 70.246 29.684 99.930 3.70 0.143 0.714 0.208 0.069 637.310 300.000 8.207 2 + 500000 5000.00 78.921 21.008 99.928 7.47 0.071 0.500 0.159 0.056 716.008 300.000 11.003 2 + 510000 5100.00 67.509 32.420 99.928 9.08 0.071 0.500 0.136 0.017 612.474 300.000 11.838 2 + 520000 5200.00 71.997 27.931 99.928 7.89 0.071 0.500 0.159 0.054 653.195 300.000 11.522 2 + 530000 5300.00 81.465 18.464 99.929 6.23 0.071 0.667 0.227 0.046 739.092 300.000 10.162 2 + 540000 5400.00 84.153 15.775 99.928 6.22 0.214 0.769 0.346 0.051 763.482 300.000 8.163 2 + 550000 5500.00 65.444 34.486 99.930 6.55 0.071 0.833 0.439 0.025 593.740 300.000 8.420 2 + 560000 5600.00 68.365 31.565 99.930 8.37 0.071 0.000 0.136 0.038 620.240 300.000 10.721 2 + 570000 5700.00 63.312 36.618 99.930 9.65 0.071 0.500 0.159 0.053 574.395 300.000 13.231 2 + 580000 5800.00 65.185 34.745 99.930 9.14 0.143 0.000 0.182 0.052 591.389 300.000 11.632 2 + 590000 5900.00 56.842 43.088 99.930 8.38 0.143 0.000 0.159 0.015 515.700 300.000 12.436 2 + 600000 6000.00 71.648 28.282 99.930 7.57 0.071 0.500 0.136 0.040 650.023 300.000 12.742 2 + 610000 6100.00 71.249 28.681 99.930 6.96 0.214 0.250 0.193 0.033 646.403 300.000 10.717 2 + 620000 6200.00 76.224 23.705 99.929 6.82 0.000 1.000 0.273 0.031 691.546 300.000 8.903 2 + 630000 6300.00 76.810 23.119 99.929 7.10 0.000 1.000 0.212 0.020 696.860 300.000 8.965 2 + 640000 6400.00 69.403 30.527 99.930 9.07 0.000 NaN NaN 0.028 629.659 300.000 12.857 2 + 650000 6500.00 78.388 21.541 99.929 9.50 0.000 1.000 0.182 0.039 711.175 300.000 12.330 2 + 660000 6600.00 71.487 28.442 99.928 6.28 0.000 1.000 0.167 0.078 648.565 300.000 9.395 2 + 670000 6700.00 78.037 21.891 99.928 5.08 0.000 1.000 0.288 0.055 707.992 300.000 7.846 2 + 680000 6800.00 77.853 22.076 99.929 4.35 0.000 1.000 0.239 0.091 706.321 300.000 8.130 2 + 690000 6900.00 69.495 30.434 99.929 4.17 0.000 1.000 0.182 0.039 630.491 300.000 8.439 2 + 700000 7000.00 66.857 33.073 99.930 5.49 0.071 0.750 0.205 0.039 606.562 300.000 9.162 2 + 710000 7100.00 78.484 21.445 99.930 7.52 0.143 0.714 0.162 0.024 712.051 300.000 11.238 2 + 720000 7200.00 68.828 31.102 99.930 5.45 0.000 1.000 0.182 0.026 624.440 300.000 10.121 2 + 730000 7300.00 80.024 19.902 99.927 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99.926 4.42 0.214 0.500 0.189 0.028 699.020 300.000 9.181 2 + 850000 8500.00 69.387 30.539 99.926 7.85 0.000 1.000 0.136 0.052 629.511 300.000 11.382 2 + 860000 8600.00 73.139 26.787 99.926 9.07 0.071 0.500 0.136 0.048 663.553 300.000 13.041 2 + 870000 8700.00 72.112 27.815 99.927 7.22 0.071 0.667 0.167 0.073 654.235 300.000 11.022 2 + 880000 8800.00 67.696 32.230 99.927 6.35 0.000 1.000 0.136 0.031 614.177 300.000 9.487 2 + 890000 8900.00 62.777 37.149 99.926 6.44 0.000 1.000 0.398 0.036 569.547 300.000 8.165 2 + 900000 9000.00 67.686 32.240 99.925 6.86 0.000 1.000 0.318 0.036 614.078 300.000 10.022 2 + 910000 9100.00 77.827 22.099 99.926 6.80 0.071 0.750 0.182 0.044 706.084 300.000 10.410 2 + 920000 9200.00 88.732 11.194 99.926 7.45 0.000 1.000 0.182 0.030 805.026 300.000 9.948 2 + 930000 9300.00 72.123 27.803 99.926 8.12 0.143 0.667 0.197 0.051 654.341 300.000 10.333 2 + 940000 9400.00 72.287 27.640 99.927 9.63 0.143 0.000 0.136 0.025 655.824 300.000 12.890 2 + 950000 9500.00 70.645 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12.607 3 + 670000 6700.00 56.767 37.237 94.003 7.45 0.071 0.750 0.170 0.035 515.016 300.000 10.366 3 + 680000 6800.00 62.871 31.131 94.002 4.90 0.071 0.667 0.364 0.057 570.400 300.000 8.961 3 + 690000 6900.00 67.853 26.149 94.002 4.18 0.071 0.667 0.227 0.018 615.600 300.000 8.748 3 + 700000 7000.00 67.430 26.573 94.002 8.31 0.071 0.667 0.167 0.038 611.755 300.000 12.275 3 + 710000 7100.00 74.724 19.293 94.017 9.26 0.000 1.000 0.182 0.029 677.933 300.000 13.237 3 + 720000 7200.00 58.019 36.000 94.019 6.81 0.071 0.667 0.136 0.030 526.376 300.000 10.988 3 + 730000 7300.00 58.303 35.715 94.018 4.98 0.000 1.000 0.318 0.021 528.959 300.000 8.473 3 + 740000 7400.00 66.788 27.230 94.018 5.80 0.000 1.000 0.250 0.049 605.935 300.000 8.917 3 + 750000 7500.00 59.414 34.604 94.018 6.40 0.000 1.000 0.218 0.048 539.038 300.000 7.957 3 + 760000 7600.00 62.009 32.007 94.017 6.39 0.071 0.500 0.182 0.039 562.578 300.000 9.603 3 + 770000 7700.00 59.867 34.150 94.017 6.49 0.071 0.500 0.159 0.048 543.142 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619.116 300.000 9.712 3 + 1000000 10000.00 54.817 39.201 94.018 8.40 0.071 0.000 0.136 0.020 497.331 300.000 10.473 3 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB004.stat b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB004.stat index 9b53cbb..5192907 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB004.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB004.stat @@ -1,101 +1,101 @@ - 0 0.00 28.286 115.074 143.360 12.87 0.000 NaN NaN 4.850 256.624 300.000 15.552 4 - 10000 1000.00 98.935 44.214 143.149 6.69 0.071 0.889 0.278 0.599 897.590 300.000 8.293 4 - 20000 2000.00 90.948 54.406 145.355 5.55 0.071 0.500 0.159 0.964 825.132 300.000 9.261 4 - 30000 3000.00 105.671 40.701 146.372 7.74 0.071 0.857 0.305 0.315 958.700 300.000 8.402 4 - 40000 4000.00 90.868 55.196 146.064 9.12 0.071 0.667 0.136 0.516 824.403 300.000 12.434 4 - 50000 5000.00 105.864 48.618 154.482 8.14 0.071 0.000 0.136 0.873 960.453 300.000 12.088 4 - 60000 6000.00 93.259 62.611 155.870 6.62 0.000 NaN NaN 0.296 846.090 300.000 10.099 4 - 70000 7000.00 95.394 65.853 161.247 4.43 0.143 0.500 0.182 0.589 865.468 300.000 8.541 4 - 80000 8000.00 173.473 88.442 261.915 9.02 0.000 NaN NaN 0.256 1573.837 300.000 12.498 4 - 90000 9000.00 207.881 124.338 332.218 5.35 0.000 1.000 0.170 0.401 1886.001 300.000 9.564 4 - 100000 10000.00 235.571 132.827 368.398 8.16 0.000 1.000 0.205 0.865 2137.223 300.000 11.541 4 - 110000 11000.00 237.037 181.711 418.748 6.63 0.071 0.667 0.136 0.920 2150.524 300.000 11.557 4 - 120000 12000.00 264.478 221.539 486.017 5.19 0.000 NaN NaN 0.750 2399.482 300.000 9.277 4 - 130000 13000.00 323.001 264.936 587.937 6.01 0.000 NaN NaN 1.215 2930.428 300.000 8.956 4 - 140000 14000.00 561.681 189.659 751.340 6.41 0.000 1.000 0.227 0.981 5095.861 300.000 10.041 4 - 150000 15000.00 635.836 410.251 1046.088 7.09 0.000 1.000 0.159 1.369 5768.637 300.000 10.641 4 - 160000 16000.00 727.042 562.025 1289.066 6.46 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0.191 0.017 545.638 300.000 9.274 5 + 340000 3400.00 48.990 49.580 98.570 6.23 0.000 1.000 0.227 0.022 444.462 300.000 9.402 5 + 350000 3500.00 63.536 35.034 98.570 5.90 0.071 0.500 0.295 0.027 576.432 300.000 9.316 5 + 360000 3600.00 78.328 20.160 98.488 6.40 0.071 0.500 0.205 0.031 710.629 300.000 11.058 5 + 370000 3700.00 77.742 20.745 98.487 6.12 0.071 0.500 0.136 0.042 705.319 300.000 9.522 5 + 380000 3800.00 61.673 36.816 98.489 5.32 0.143 0.600 0.200 0.041 559.525 300.000 8.181 5 + 390000 3900.00 68.376 30.731 99.106 6.93 0.071 0.833 0.250 0.037 620.339 300.000 9.638 5 + 400000 4000.00 74.180 24.927 99.107 8.12 0.071 0.000 0.136 0.017 673.000 300.000 10.297 5 + 410000 4100.00 70.036 29.071 99.106 8.60 0.071 0.500 0.227 0.028 635.399 300.000 10.196 5 + 420000 4200.00 61.707 37.399 99.106 7.49 0.000 NaN NaN 0.011 559.840 300.000 11.716 5 + 430000 4300.00 58.179 40.927 99.106 8.42 0.071 0.500 0.159 0.054 527.834 300.000 12.412 5 + 440000 4400.00 69.040 30.067 99.107 7.46 0.071 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0.000 1.000 0.364 0.012 571.402 300.000 7.549 5 + 560000 5600.00 80.614 18.492 99.106 4.80 0.071 0.800 0.327 0.022 731.368 300.000 8.298 5 + 570000 5700.00 59.398 39.709 99.107 5.04 0.286 0.636 0.207 0.027 538.892 300.000 9.285 5 + 580000 5800.00 73.030 26.076 99.106 6.36 0.357 0.500 0.186 0.025 662.570 300.000 10.565 5 + 590000 5900.00 70.808 28.298 99.106 3.77 0.143 0.500 0.148 0.037 642.410 300.000 8.735 5 + 600000 6000.00 75.234 23.872 99.106 5.09 0.071 0.875 0.398 0.026 682.559 300.000 7.745 5 + 610000 6100.00 64.521 34.569 99.090 5.26 0.000 1.000 0.509 0.015 585.366 300.000 8.288 5 + 620000 6200.00 67.113 31.977 99.090 5.26 0.000 1.000 0.303 0.025 608.883 300.000 8.998 5 + 630000 6300.00 66.877 32.213 99.090 6.20 0.071 0.875 0.312 0.029 606.741 300.000 8.530 5 + 640000 6400.00 68.497 30.592 99.089 7.43 0.071 0.857 0.234 0.037 621.444 300.000 7.378 5 + 650000 6500.00 61.862 37.228 99.091 8.50 0.000 1.000 0.136 0.013 561.247 300.000 11.067 5 + 660000 6600.00 64.414 34.675 99.089 8.41 0.000 NaN NaN 0.040 584.398 300.000 12.357 5 + 670000 6700.00 68.237 30.852 99.089 8.08 0.071 0.000 0.136 0.037 619.078 300.000 11.193 5 + 680000 6800.00 74.300 24.790 99.090 7.32 0.071 0.750 0.250 0.021 674.084 300.000 10.891 5 + 690000 6900.00 65.884 33.206 99.090 5.97 0.071 0.000 0.136 0.032 597.735 300.000 10.240 5 + 700000 7000.00 53.797 45.293 99.090 7.15 0.071 0.500 0.159 0.029 488.075 300.000 11.199 5 + 710000 7100.00 64.646 34.444 99.090 8.98 0.143 0.500 0.182 0.037 586.503 300.000 11.997 5 + 720000 7200.00 68.409 30.681 99.090 8.94 0.000 NaN NaN 0.039 620.641 300.000 11.985 5 + 730000 7300.00 80.871 18.218 99.089 5.75 0.143 0.500 0.193 0.038 733.703 300.000 8.912 5 + 740000 7400.00 78.209 20.880 99.089 4.06 0.071 0.857 0.370 0.081 709.552 300.000 7.734 5 + 750000 7500.00 65.197 33.809 99.006 5.42 0.071 0.857 0.273 0.025 591.505 300.000 8.654 5 + 760000 7600.00 65.876 33.131 99.007 5.04 0.071 0.750 0.227 0.016 597.661 300.000 7.886 5 + 770000 7700.00 64.555 34.452 99.006 5.70 0.000 1.000 0.255 0.018 585.674 300.000 9.135 5 + 780000 7800.00 59.782 39.225 99.007 7.37 0.071 0.500 0.159 0.037 542.377 300.000 11.126 5 + 790000 7900.00 81.436 17.570 99.006 8.02 0.000 1.000 0.136 0.029 738.833 300.000 11.722 5 + 800000 8000.00 83.265 15.741 99.006 7.51 0.143 0.500 0.159 0.041 755.424 300.000 10.811 5 + 810000 8100.00 76.564 22.443 99.007 7.21 0.071 0.857 0.312 0.030 694.624 300.000 8.756 5 + 820000 8200.00 65.910 33.097 99.007 5.47 0.000 1.000 0.273 0.021 597.969 300.000 9.478 5 + 830000 8300.00 69.819 29.188 99.007 4.14 0.143 0.333 0.182 0.045 633.438 300.000 8.684 5 + 840000 8400.00 74.115 24.891 99.006 6.52 0.000 1.000 0.159 0.016 672.409 300.000 9.557 5 + 850000 8500.00 63.864 35.143 99.007 8.21 0.000 NaN NaN 0.037 579.408 300.000 11.015 5 + 860000 8600.00 59.557 39.451 99.008 8.44 0.000 1.000 0.303 0.034 540.331 300.000 11.160 5 + 870000 8700.00 75.549 23.457 99.007 6.33 0.000 1.000 0.258 0.025 685.424 300.000 8.277 5 + 880000 8800.00 70.389 28.618 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30.083 99.006 5.17 0.000 1.000 0.227 0.025 625.311 300.000 9.302 5 + 1000000 10000.00 64.808 34.199 99.007 5.64 0.071 0.667 0.182 0.043 587.970 300.000 8.996 5 diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB006.stat b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB006.stat index 88389aa..42ef2aa 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB006.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB006.stat @@ -1,101 +1,101 @@ - 0 0.00 35.724 115.074 150.798 12.87 0.000 NaN NaN 4.850 324.108 300.000 15.552 6 - 10000 1000.00 103.753 53.953 157.706 4.78 0.000 1.000 0.182 0.635 941.299 300.000 8.809 6 - 20000 2000.00 112.684 52.428 165.112 6.59 0.000 1.000 0.255 0.276 1022.330 300.000 8.161 6 - 30000 3000.00 98.540 64.930 163.469 7.93 0.000 1.000 0.136 0.631 894.002 300.000 11.734 6 - 40000 4000.00 107.108 56.368 163.476 4.53 0.071 0.000 0.182 0.538 971.741 300.000 9.622 6 - 50000 5000.00 123.421 45.149 168.570 9.56 0.071 0.000 0.136 0.611 1119.743 300.000 12.626 6 - 60000 6000.00 131.251 50.021 181.272 8.79 0.143 0.333 0.182 0.389 1190.776 300.000 10.486 6 - 70000 7000.00 156.002 75.206 231.208 6.29 0.071 0.500 0.182 0.358 1415.331 300.000 10.493 6 - 80000 8000.00 151.447 101.531 252.978 7.07 0.000 NaN NaN 0.564 1374.004 300.000 10.186 6 - 90000 9000.00 227.786 125.934 353.720 10.71 0.000 NaN NaN 0.822 2066.596 300.000 14.390 6 - 100000 10000.00 234.409 182.994 417.403 7.80 0.000 1.000 0.182 0.700 2126.680 300.000 11.447 6 - 110000 11000.00 309.517 158.981 468.498 7.67 0.000 1.000 0.136 0.712 2808.100 300.000 9.692 6 - 120000 12000.00 313.636 199.614 513.250 5.79 0.000 NaN NaN 0.265 2845.469 300.000 8.930 6 - 130000 13000.00 610.439 227.801 838.240 7.93 0.000 1.000 0.159 0.347 5538.216 300.000 11.878 6 - 140000 14000.00 674.224 465.877 1140.101 7.56 0.071 0.750 0.159 1.106 6116.907 300.000 10.950 6 - 150000 15000.00 1006.378 540.712 1547.090 9.12 0.000 NaN NaN 0.913 9130.385 300.000 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13.320 6 - 260000 26000.00 2882.353 1197.607 4079.960 7.74 0.071 0.500 0.159 2.758 26150.191 300.000 10.826 6 - 270000 27000.00 2766.510 950.459 3716.969 7.70 0.143 0.333 0.152 2.584 25099.212 300.000 9.839 6 - 280000 28000.00 2002.426 1156.004 3158.430 7.22 0.000 1.000 0.364 3.936 18167.043 300.000 8.244 6 - 290000 29000.00 2153.647 978.804 3132.451 7.19 0.000 1.000 0.159 2.838 19538.996 300.000 11.514 6 - 300000 30000.00 2021.514 1292.921 3314.435 5.99 0.000 1.000 0.227 3.084 18340.222 300.000 10.859 6 - 310000 31000.00 1917.966 1356.466 3274.432 6.67 0.071 0.667 0.242 1.484 17400.778 300.000 11.015 6 - 320000 32000.00 2443.048 1144.015 3587.064 9.43 0.000 1.000 0.136 3.245 22164.597 300.000 13.462 6 - 330000 33000.00 2728.547 1033.690 3762.237 6.00 0.000 1.000 0.303 1.884 24754.790 300.000 9.386 6 - 340000 34000.00 2421.708 1449.951 3871.658 10.41 0.000 1.000 0.152 1.644 21970.982 300.000 13.633 6 - 350000 35000.00 2434.554 1223.152 3657.705 10.94 0.000 1.000 0.182 2.254 22087.530 300.000 14.132 6 - 360000 36000.00 2742.464 1356.236 4098.700 6.49 0.000 1.000 0.205 3.746 24881.051 300.000 11.041 6 - 370000 37000.00 2952.005 1315.983 4267.988 9.22 0.000 NaN NaN 1.548 26782.116 300.000 13.143 6 - 380000 38000.00 2341.527 1476.254 3817.781 13.36 0.000 1.000 0.136 3.927 21243.542 300.000 16.690 6 - 390000 39000.00 2704.670 1855.515 4560.185 9.62 0.000 1.000 0.182 1.377 24538.165 300.000 13.088 6 - 400000 40000.00 3142.129 1517.492 4659.621 7.51 0.000 1.000 0.170 2.267 28507.019 300.000 11.699 6 - 410000 41000.00 2713.939 1733.908 4447.847 9.86 0.000 1.000 0.136 2.434 24622.253 300.000 13.880 6 - 420000 42000.00 2780.974 1658.845 4439.819 7.54 0.071 0.875 0.199 2.529 25230.431 300.000 10.270 6 - 430000 43000.00 3231.654 1618.906 4850.561 8.95 0.000 1.000 0.227 2.482 29319.236 300.000 12.632 6 - 440000 44000.00 2972.909 1453.452 4426.361 7.07 0.071 0.800 0.191 0.847 26971.769 300.000 11.038 6 - 450000 45000.00 3203.035 1187.151 4390.186 6.05 0.000 1.000 0.159 2.867 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380000 3800.00 80.649 18.237 98.886 4.47 0.214 0.571 0.169 0.039 731.691 300.000 7.567 6 + 390000 3900.00 70.579 28.307 98.886 4.33 0.143 0.667 0.174 0.072 640.331 300.000 8.286 6 + 400000 4000.00 57.794 41.093 98.888 5.78 0.071 0.667 0.167 0.015 524.342 300.000 9.837 6 + 410000 4100.00 66.942 31.945 98.886 7.44 0.143 0.000 0.182 0.024 607.329 300.000 11.216 6 + 420000 4200.00 74.273 24.615 98.888 7.25 0.000 1.000 0.182 0.055 673.842 300.000 10.089 6 + 430000 4300.00 73.713 25.174 98.887 6.79 0.000 1.000 0.205 0.041 668.764 300.000 8.762 6 + 440000 4400.00 66.619 32.267 98.887 7.41 0.143 0.667 0.197 0.016 604.405 300.000 9.247 6 + 450000 4500.00 60.881 38.004 98.886 7.80 0.143 0.333 0.182 0.059 552.348 300.000 10.411 6 + 460000 4600.00 75.785 23.101 98.886 7.02 0.071 0.500 0.136 0.054 687.564 300.000 9.429 6 + 470000 4700.00 66.977 31.909 98.887 6.80 0.071 0.800 0.227 0.026 607.652 300.000 8.999 6 + 480000 4800.00 63.911 34.974 98.886 5.30 0.214 0.400 0.200 0.026 579.837 300.000 8.661 6 + 490000 4900.00 84.393 14.493 98.886 7.65 0.000 1.000 0.182 0.025 765.659 300.000 9.029 6 + 500000 5000.00 70.764 28.123 98.887 8.32 0.143 0.500 0.159 0.036 642.008 300.000 9.789 6 + 510000 5100.00 63.189 35.699 98.887 5.72 0.000 1.000 0.318 0.028 573.280 300.000 7.579 6 + 520000 5200.00 71.536 27.351 98.887 5.82 0.000 1.000 0.167 0.020 649.008 300.000 9.030 6 + 530000 5300.00 54.302 44.585 98.888 6.87 0.000 1.000 0.136 0.046 492.658 300.000 11.086 6 + 540000 5400.00 63.551 35.336 98.887 8.35 0.000 1.000 0.182 0.030 576.570 300.000 11.804 6 + 550000 5500.00 67.570 31.317 98.887 8.74 0.000 1.000 0.182 0.040 613.030 300.000 12.377 6 + 560000 5600.00 64.958 33.929 98.886 8.19 0.000 NaN NaN 0.023 589.328 300.000 11.651 6 + 570000 5700.00 63.214 35.673 98.887 7.13 0.000 1.000 0.227 0.025 573.507 300.000 8.601 6 + 580000 5800.00 74.560 24.327 98.887 5.20 0.143 0.714 0.253 0.021 676.451 300.000 6.921 6 + 590000 5900.00 65.284 33.604 98.888 7.38 0.000 1.000 0.318 0.022 592.290 300.000 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300.000 15.159 6 + 710000 7100.00 63.511 35.375 98.886 12.54 0.000 1.000 0.182 0.031 576.207 300.000 15.525 6 + 720000 7200.00 75.273 23.615 98.887 6.09 0.071 0.667 0.152 0.052 682.911 300.000 9.467 6 + 730000 7300.00 74.651 24.235 98.886 4.49 0.071 0.667 0.258 0.058 677.275 300.000 8.767 6 + 740000 7400.00 76.187 22.700 98.887 4.74 0.143 0.333 0.333 0.044 691.208 300.000 8.281 6 + 750000 7500.00 64.720 34.167 98.887 4.50 0.214 0.571 0.442 0.030 587.170 300.000 8.659 6 + 760000 7600.00 73.745 25.141 98.886 5.44 0.143 0.333 0.167 0.036 669.052 300.000 8.889 6 + 770000 7700.00 72.288 26.600 98.888 6.95 0.214 0.667 0.212 0.026 655.837 300.000 9.462 6 + 780000 7800.00 62.334 36.553 98.887 9.94 0.000 1.000 0.182 0.046 565.523 300.000 12.549 6 + 790000 7900.00 61.600 37.287 98.888 8.25 0.071 0.667 0.152 0.028 558.869 300.000 12.007 6 + 800000 8000.00 64.564 34.323 98.887 6.51 0.143 0.500 0.159 0.036 585.758 300.000 10.045 6 + 810000 8100.00 66.492 32.395 98.887 8.29 0.000 NaN NaN 0.043 603.247 300.000 12.943 6 + 820000 8200.00 61.743 37.143 98.887 9.16 0.000 1.000 0.136 0.067 560.169 300.000 13.332 6 + 830000 8300.00 68.751 30.135 98.885 6.76 0.143 0.333 0.152 0.040 623.741 300.000 10.911 6 + 840000 8400.00 59.682 39.205 98.887 4.10 0.000 1.000 0.182 0.019 541.467 300.000 8.494 6 + 850000 8500.00 74.675 24.212 98.887 4.90 0.143 0.600 0.300 0.081 677.491 300.000 7.135 6 + 860000 8600.00 79.612 19.274 98.886 5.41 0.143 0.333 0.167 0.031 722.282 300.000 10.401 6 + 870000 8700.00 66.515 32.373 98.887 9.04 0.000 1.000 0.182 0.028 603.457 300.000 11.248 6 + 880000 8800.00 63.855 35.033 98.888 6.45 0.000 1.000 0.167 0.033 579.325 300.000 10.494 6 + 890000 8900.00 62.506 36.382 98.887 5.86 0.000 1.000 0.364 0.032 567.082 300.000 8.269 6 + 900000 9000.00 79.609 19.276 98.885 5.23 0.071 0.800 0.300 0.097 722.253 300.000 7.344 6 + 910000 9100.00 75.745 23.141 98.887 8.39 0.143 0.333 0.152 0.050 687.199 300.000 12.027 6 + 920000 9200.00 57.054 41.834 98.888 9.64 0.000 1.000 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a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB007.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_GB007.stat @@ -1,101 +1,101 @@ - 0 0.00 37.313 115.074 152.387 12.87 0.000 NaN NaN 4.850 338.523 300.000 15.552 7 - 10000 1000.00 97.097 56.335 153.431 4.48 0.000 1.000 0.379 0.429 880.911 300.000 8.992 7 - 20000 2000.00 119.251 75.060 194.311 5.46 0.000 1.000 0.182 0.573 1081.907 300.000 9.127 7 - 30000 3000.00 144.016 89.652 233.668 4.68 0.071 0.750 0.250 0.802 1306.586 300.000 8.453 7 - 40000 4000.00 152.049 93.198 245.247 7.78 0.071 0.667 0.152 0.775 1379.464 300.000 11.697 7 - 50000 5000.00 171.119 99.763 270.882 8.89 0.000 NaN NaN 0.442 1552.480 300.000 12.465 7 - 60000 6000.00 199.564 117.038 316.602 6.72 0.071 0.667 0.136 0.474 1810.552 300.000 11.327 7 - 70000 7000.00 268.681 120.109 388.790 7.22 0.071 0.000 0.136 0.927 2437.615 300.000 11.014 7 - 80000 8000.00 900.234 849.997 1750.231 7.78 0.000 1.000 0.273 1.763 8167.385 300.000 10.788 7 - 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20000 200.00 75.239 25.056 100.295 3.06 0.143 0.600 0.164 0.060 682.605 300.000 7.812 7 + 30000 300.00 59.450 40.847 100.298 6.44 0.000 1.000 0.182 0.018 539.365 300.000 10.548 7 + 40000 400.00 68.490 31.805 100.295 9.60 0.071 0.857 0.195 0.091 621.380 300.000 12.871 7 + 50000 500.00 78.247 22.048 100.295 8.75 0.000 1.000 0.182 0.031 709.901 300.000 11.767 7 + 60000 600.00 69.842 30.454 100.296 6.09 0.071 0.889 0.328 0.040 633.643 300.000 7.799 7 + 70000 700.00 68.462 31.835 100.297 5.50 0.214 0.625 0.301 0.012 621.126 300.000 7.366 7 + 80000 800.00 63.333 36.964 100.297 4.35 0.286 0.333 0.197 0.016 574.592 300.000 8.283 7 + 90000 900.00 58.383 41.913 100.296 8.98 0.071 0.000 0.136 0.017 529.685 300.000 12.629 7 + 100000 1000.00 52.804 47.493 100.297 11.71 0.000 NaN NaN 0.013 479.061 300.000 15.559 7 + 110000 1100.00 60.203 40.094 100.297 9.91 0.000 1.000 0.182 0.055 546.191 300.000 13.025 7 + 120000 1200.00 74.449 25.847 100.296 5.49 0.071 0.800 0.227 0.072 675.442 300.000 9.863 7 + 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300.000 9.292 7 + 240000 2400.00 64.052 36.244 100.297 6.68 0.071 0.000 0.136 0.024 581.115 300.000 11.062 7 + 250000 2500.00 65.143 35.154 100.297 8.71 0.000 NaN NaN 0.039 591.008 300.000 12.447 7 + 260000 2600.00 73.967 26.330 100.296 8.64 0.000 1.000 0.227 0.011 671.063 300.000 11.480 7 + 270000 2700.00 66.170 34.127 100.297 7.75 0.000 NaN NaN 0.044 600.328 300.000 10.695 7 + 280000 2800.00 71.792 28.503 100.295 8.50 0.000 1.000 0.212 0.035 651.335 300.000 11.472 7 + 290000 2900.00 73.876 26.421 100.297 8.00 0.000 NaN NaN 0.024 670.242 300.000 11.201 7 + 300000 3000.00 68.164 32.132 100.296 7.52 0.143 0.500 0.250 0.107 618.415 300.000 9.429 7 + 310000 3100.00 80.583 19.714 100.297 6.42 0.286 0.600 0.232 0.040 731.092 300.000 7.832 7 + 320000 3200.00 61.150 39.147 100.297 6.46 0.000 NaN NaN 0.041 554.787 300.000 11.112 7 + 330000 3300.00 71.966 28.330 100.297 6.83 0.071 0.500 0.250 0.047 652.916 300.000 11.335 7 + 340000 3400.00 72.760 27.536 100.296 6.78 0.071 0.750 0.148 0.029 660.117 300.000 11.253 7 + 350000 3500.00 68.230 32.067 100.297 5.75 0.000 1.000 0.295 0.020 619.016 300.000 9.628 7 + 360000 3600.00 72.095 28.200 100.296 5.36 0.071 0.750 0.239 0.012 654.085 300.000 9.002 7 + 370000 3700.00 71.403 28.893 100.296 8.38 0.143 0.333 0.167 0.014 647.809 300.000 11.808 7 + 380000 3800.00 64.116 36.180 100.296 9.12 0.000 1.000 0.227 0.013 581.694 300.000 12.954 7 + 390000 3900.00 57.289 43.008 100.296 6.22 0.000 1.000 0.159 0.032 519.754 300.000 8.798 7 + 400000 4000.00 71.083 29.214 100.297 5.42 0.071 0.667 0.242 0.012 644.899 300.000 8.446 7 + 410000 4100.00 71.133 29.164 100.297 5.06 0.071 0.800 0.327 0.040 645.352 300.000 8.233 7 + 420000 4200.00 79.130 21.165 100.295 6.02 0.143 0.714 0.331 0.030 717.911 300.000 6.965 7 + 430000 4300.00 76.850 23.446 100.296 6.51 0.071 0.500 0.159 0.053 697.221 300.000 10.426 7 + 440000 4400.00 79.794 20.503 100.298 8.45 0.143 0.500 0.148 0.025 723.933 300.000 12.824 7 + 450000 4500.00 68.799 31.497 100.296 8.92 0.000 NaN NaN 0.024 624.184 300.000 12.894 7 + 460000 4600.00 71.260 29.036 100.296 6.74 0.071 0.875 0.301 0.023 646.506 300.000 6.896 7 + 470000 4700.00 62.062 38.235 100.296 6.41 0.000 1.000 0.318 0.035 563.055 300.000 8.536 7 + 480000 4800.00 74.610 25.686 100.296 7.85 0.214 0.250 0.136 0.057 676.899 300.000 11.468 7 + 490000 4900.00 70.122 30.174 100.296 6.89 0.071 0.750 0.148 0.060 636.186 300.000 9.869 7 + 500000 5000.00 73.865 26.431 100.297 5.50 0.214 0.571 0.240 0.055 670.144 300.000 8.588 7 + 510000 5100.00 67.046 33.251 100.297 6.05 0.143 0.500 0.148 0.047 608.275 300.000 9.784 7 + 520000 5200.00 66.826 33.469 100.295 7.81 0.071 0.667 0.152 0.033 606.284 300.000 11.555 7 + 530000 5300.00 71.248 29.047 100.295 9.61 0.000 1.000 0.136 0.115 646.398 300.000 12.346 7 + 540000 5400.00 79.734 20.562 100.296 5.68 0.286 0.556 0.237 0.043 723.385 300.000 9.210 7 + 550000 5500.00 69.502 30.795 100.297 5.36 0.071 0.750 0.170 0.038 630.561 300.000 7.645 7 + 560000 5600.00 56.352 43.945 100.297 5.17 0.071 0.500 0.159 0.057 511.259 300.000 9.317 7 + 570000 5700.00 68.528 31.768 100.296 8.21 0.143 0.500 0.148 0.024 621.721 300.000 10.761 7 + 580000 5800.00 59.354 40.942 100.296 7.67 0.071 0.000 0.136 0.040 538.495 300.000 11.736 7 + 590000 5900.00 72.579 27.718 100.297 6.55 0.000 1.000 0.364 0.018 658.477 300.000 10.793 7 + 600000 6000.00 67.940 32.357 100.297 4.84 0.071 0.500 0.136 0.024 616.386 300.000 9.343 7 + 610000 6100.00 76.471 23.824 100.295 6.13 0.143 0.333 0.167 0.042 693.787 300.000 9.490 7 + 620000 6200.00 60.918 39.379 100.297 6.71 0.000 1.000 0.136 0.031 552.680 300.000 11.177 7 + 630000 6300.00 64.687 35.608 100.296 9.88 0.071 0.000 0.136 0.063 586.877 300.000 13.476 7 + 640000 6400.00 61.410 38.887 100.297 7.79 0.000 NaN NaN 0.012 557.139 300.000 12.399 7 + 650000 6500.00 71.898 28.397 100.296 6.01 0.000 1.000 0.182 0.052 652.297 300.000 9.714 7 + 660000 6600.00 71.912 28.384 100.296 6.35 0.143 0.750 0.244 0.076 652.426 300.000 8.094 7 + 670000 6700.00 65.855 34.441 100.296 5.77 0.143 0.333 0.167 0.052 597.469 300.000 9.714 7 + 680000 6800.00 63.384 36.912 100.297 5.51 0.071 0.500 0.250 0.044 575.055 300.000 9.497 7 + 690000 6900.00 69.039 31.257 100.296 5.85 0.214 0.250 0.159 0.031 626.354 300.000 10.403 7 + 700000 7000.00 76.720 23.576 100.296 7.44 0.000 1.000 0.205 0.038 696.047 300.000 12.045 7 + 710000 7100.00 71.525 28.772 100.296 6.55 0.071 0.000 0.136 0.040 648.910 300.000 10.631 7 + 720000 7200.00 84.280 16.017 100.296 6.27 0.143 0.667 0.220 0.025 764.628 300.000 9.082 7 + 730000 7300.00 80.427 19.870 100.297 5.32 0.143 0.000 0.136 0.033 729.675 300.000 9.254 7 + 740000 7400.00 79.058 21.238 100.295 3.64 0.071 0.833 0.280 0.057 717.251 300.000 7.896 7 + 750000 7500.00 66.829 33.467 100.297 5.45 0.000 1.000 0.167 0.040 606.311 300.000 8.032 7 + 760000 7600.00 69.655 30.642 100.296 9.52 0.214 0.571 0.156 0.042 631.944 300.000 11.105 7 + 770000 7700.00 56.204 44.093 100.297 7.77 0.071 0.500 0.136 0.031 509.910 300.000 12.002 7 + 780000 7800.00 67.349 32.947 100.296 5.01 0.214 0.400 0.145 0.048 611.023 300.000 9.143 7 + 790000 7900.00 63.596 36.701 100.297 4.98 0.143 0.800 0.455 0.029 576.976 300.000 8.148 7 + 800000 8000.00 59.254 41.043 100.297 6.23 0.071 0.875 0.233 0.044 537.581 300.000 7.352 7 + 810000 8100.00 70.499 29.798 100.297 8.66 0.071 0.000 0.136 0.021 639.602 300.000 10.941 7 + 820000 8200.00 54.025 46.273 100.298 8.17 0.071 0.500 0.159 0.023 490.144 300.000 11.848 7 + 830000 8300.00 73.144 27.153 100.296 8.99 0.000 1.000 0.136 0.050 663.597 300.000 11.326 7 + 840000 8400.00 58.796 41.500 100.297 6.50 0.071 0.900 0.245 0.028 533.432 300.000 9.270 7 + 850000 8500.00 67.963 32.334 100.296 6.14 0.143 0.000 0.159 0.034 616.593 300.000 10.889 7 + 860000 8600.00 65.460 34.836 100.296 6.45 0.000 1.000 0.182 0.026 593.889 300.000 10.138 7 + 870000 8700.00 79.639 20.658 100.296 5.37 0.000 1.000 0.364 0.019 722.522 300.000 8.512 7 + 880000 8800.00 70.890 29.413 100.303 4.33 0.143 0.333 0.227 0.043 643.149 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zs4pXBd=BqL4mYwHIo#+9gq_je^V`y!%f#m4mVQ; zIb1|dA1U#DEr1+uE<19#`P9haBF+;aCB8*y$l(@WB8OXgfE+I3ECW*FTRDRqZuKB? zxV3G_;UdmZASJ$yZ;``oN=FX2B^EhcB%R-o|KNt4@7rOE9B!8}a=1u3C-eURNTW?& diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 new file mode 100644 index 0000000..922f906 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 @@ -0,0 +1,61 @@ + Start reading THETA_PDB + End reading THETA_PDB +====================MD calculation start==================== + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.56293E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + + +=================================== Timing =================================== + + MD calculations setup: 1.56250E-02 + Energy & gradient evaluation: 3.57957E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.85562E+02 + + +============================ End of MD calculation =========================== + 230756 + itsplit 2 + acceleration/energy drift too large 27.4977072988832 + 1.36546838457155 split increased to 2 itime 230758 + itsplit 1 + acceleration/energy drift too large 20.9670146447007 + 1.19828492589849 split increased to 2 itime 230876 + itsplit 1 + acceleration/energy drift too large 27.4818724358927 + 7.71268807283015 split increased to 4 itime 230876 + itsplit 1 + acceleration/energy drift too large 219.704403430905 + 196.269478505049 split increased to 2 itime 943693 + itsplit 1 + acceleration/energy drift too large 40.5667695249424 + 27.1971132730472 split increased to 4 itime 943693 + itsplit 2 + acceleration/energy drift too large 51.2152914615204 + 168.176213436668 split increased to 8 itime 943693 + itsplit 3 + acceleration/energy drift too large 11.2385501576524 + 32.1329204859029 split increased to 16 itime 943693 + itsplit 6 + acceleration/energy drift too large 3.92508751151368 + 15.6879080766113 split increased to 32 itime 943693 + itsplit 11 + + +=================================== Timing =================================== + + MD calculations setup: 1.95312E-02 + Energy & gradient evaluation: 3.56824E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.84301E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/unres.csh b/examples/unres/new/microcanonical/RESPA/ff_1l2y/unres.csh index 9ae4bdb..4f6a64b 100755 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/unres.csh +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/unres.csh @@ -7,6 +7,7 @@ setenv OUT1FILE YES #setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe #setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#setenv UNRES_BIN /users/aks255/newUNRES/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe #----------------------------------------------------------------------------- #setenv DD /users/czarek/UNRES/export_v3/PARAM setenv DD /users/aks255/newUNRES/unres/PARAM diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp index 6806a51..73f1df3 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp @@ -1,15 +1,12 @@ 1L2Y microcanonical simulation with A-MTS algorithm in ff_gab -SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & -tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128 +SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & +t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & WVDWPP=0.11371 WHPB=1.00000 & CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 ../../../1L2Y.pdb -22 - D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO - SER D 0 0 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..ff84532 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 @@ -0,0 +1,455 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga + p8g-sc + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/aks255/newUNRES/unres/PARAM/bond.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/scgauss.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 300 + compiled Thu Jul 5 03:59:46 2012 + compiled by aks255@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.01000 natural units + 0.48900 fs +A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. +Short-range force cutoff 2.00 lambda 0.30 +Maximum acceleration threshold to reduce the time step/increase split number: 20.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Microcanonical mode calculation + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.628097E+02 (total) + +Initial: + Kinetic energy 3.07644E+01 + potential energy 6.62810E+02 + total energy 6.93574E+02 + + maximum acceleration 8.66045E+00 + + acceleration/energy drift too large 6734279.41463274 + 54738311078.4543 split increased to 2 itime 200118 + itsplit 1 + acceleration/energy drift too large 24.4895369028038 + 1.32821218845467 split increased to 2 itime 266081 + itsplit 1 + acceleration/energy drift too large 44.4311917664969 + 4.57319205143200 split increased to 2 itime 402601 + itsplit 1 + acceleration/energy drift too large 28.7572428909513 + 0.788936299146734 split increased to 2 itime 442590 + itsplit 1 + acceleration/energy drift too large 20.2089764275842 + 0.691673346201888 split increased to 2 itime 500270 + itsplit 1 + acceleration/energy drift too large 88.4493437373067 + 9.37101357246886 split increased to 2 itime 507636 + itsplit 1 + acceleration/energy drift too large 21.6111228162178 + 0.788433998481953 split increased to 2 itime 593794 + itsplit 1 + acceleration/energy drift too large 45.1553522760112 + 1.55936649601761 split increased to 2 itime 649983 + itsplit 1 + acceleration/energy drift too large 20.6831475552737 + 0.213878726179870 split increased to 2 itime 655014 + itsplit 1 + acceleration/energy drift too large 26.2212647543526 + 1.13468372407443 split increased to 2 itime 745766 + itsplit 1 + acceleration/energy drift too large 21.7231442885384 + 0.800053830161955 split increased to 2 itime 753149 + itsplit 1 + acceleration/energy drift too large 20.2313659174623 + 0.170161192756919 split increased to 2 itime 786929 + itsplit 1 + acceleration/energy drift too large 46.0826648400908 + 1.73113689064057 split increased to 2 itime 843183 + itsplit 1 + acceleration/energy drift too large 59.0640848256989 + 7.53088041329393 split increased to 2 itime 897348 + itsplit 1 + acceleration/energy drift too large 21.0228612878638 + 1.14611488476855 split increased to 2 itime 922019 + itsplit 1 + acceleration/energy drift too large 26.5185743531151 + 1.60871726136454 split increased to 2 itime 979841 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 1.56250E-02 + Energy & gradient evaluation: 3.50645E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.79141E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 384.445312500000 sec diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst index a12a7fa..5080d79 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 1095.81999395284 515.558952764210 - 1611.37894671705 300.000000000000 + 10000.0000001719 435.410882866731 256.100162092213 + 691.511044958944 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14046E+01 0.10094E+01 0.21023E+01 - -0.95603E+00 -0.32822E+00 0.63181E+00 - 0.82677E-01 -0.39263E+00 -0.70338E+00 - 0.97904E+00 0.92956E+00 0.41891E+00 - -0.17541E+01 -0.51254E+00 -0.20112E-01 - 0.18310E+01 0.14360E+01 -0.39969E+00 - -0.17843E+01 -0.18518E+01 -0.22271E+00 - 0.16669E+01 0.56646E+00 0.92601E+00 - -0.18295E+00 0.14231E-01 -0.25960E+00 - -0.55123E+00 -0.47990E+00 -0.95648E-01 - -0.23424E+00 0.37690E+00 -0.83963E+00 - 0.13569E+01 -0.57667E+00 0.15110E+00 - -0.13430E+01 0.98167E+00 0.52519E+00 - -0.17705E+00 -0.28688E+00 0.59284E+00 - 0.98661E+00 -0.11415E-01 -0.46546E+00 - -0.38119E+00 -0.69867E+00 0.39152E+00 - 0.30156E+00 0.44235E+00 -0.18211E+01 - 0.14074E+01 -0.19986E+00 0.18461E+01 - -0.40669E+01 0.43800E+00 -0.60123E+00 + -0.48559E-01 -0.41938E+00 -0.12165E+00 + 0.40579E+00 0.12998E-01 -0.35444E+00 + -0.49770E+00 0.30076E+00 0.20050E-01 + 0.18909E+00 -0.58959E+00 0.62741E+00 + 0.97227E-01 -0.24514E+00 0.24739E+00 + -0.23220E+00 -0.22132E-01 -0.40200E+00 + -0.95526E+00 0.14355E+01 0.52414E+00 + 0.86140E+00 -0.16472E+01 -0.38267E+00 + 0.50686E+00 0.90341E+00 -0.64695E+00 + -0.13463E+01 0.44847E+00 0.15170E+01 + 0.55699E+00 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a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst index 788faa1..5e08716 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_003.rst @@ -1,90 +1,90 @@ - 100000.000001333 1180.75253077438 444.647664266785 - 1625.40019504116 300.000000000000 + 10000.0000001719 501.331226402232 199.717098399166 + 701.048324801398 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.77676E+00 -0.12239E+01 0.66724E+00 - -0.80658E+00 0.10840E+01 0.65302E+00 - 0.10759E+01 0.31281E+00 -0.18299E+01 - 0.24227E-01 0.15646E+00 0.58346E+00 - -0.96984E+00 -0.44306E-01 -0.30388E+00 - 0.81571E+00 0.79899E+00 0.62552E+00 - -0.43518E+00 -0.77023E+00 0.60386E+00 - 0.19963E+00 -0.84667E-01 -0.10903E+01 - 0.68042E+00 -0.24691E+01 0.65223E+00 - 0.20993E+00 0.84126E+00 -0.31163E+00 - -0.21802E+01 0.19912E+01 0.13581E+01 - -0.18148E+00 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b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst index 5a8813f..c874ca1 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_004.rst @@ -1,90 +1,90 @@ - 100000.000001333 1078.11880694492 518.414424358386 - 1596.53323130331 300.000000000000 + 10000.0000001719 435.940985133280 291.847050834175 + 727.788035967455 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.54470E+00 0.54544E+00 -0.68399E+00 - 0.11929E+01 -0.17603E+01 0.20195E+01 - -0.97197E+00 0.48590E+00 -0.68467E+00 - 0.72781E+00 0.25106E+00 -0.34324E-01 - -0.79331E-01 -0.43494E+00 -0.55114E+00 - -0.33907E+00 -0.10479E+00 0.12386E+01 - 0.31908E+00 0.82012E+00 -0.31602E+00 - 0.33809E+00 -0.10457E+01 -0.39162E+00 - -0.12743E+01 0.18268E+01 -0.10313E+01 - 0.20297E+01 -0.20550E+01 0.56033E+00 - -0.12847E+01 0.93759E+00 -0.16125E+00 - -0.17042E+01 0.66062E+00 0.13028E+01 - 0.13559E+01 -0.20333E+01 -0.13017E+01 - 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255.579 693.846 8.35 0.071 0.000 0.136 0.166 3976.188 300.000 12.527 0 + 30000 300.00 497.992 195.158 693.150 6.79 0.071 0.500 0.159 0.177 4518.045 300.000 7.834 0 + 40000 400.00 438.114 254.186 692.300 10.43 0.000 1.000 0.159 0.232 3974.794 300.000 14.003 0 + 50000 500.00 498.784 194.950 693.734 6.28 0.000 NaN NaN 0.450 4525.225 300.000 11.105 0 + 60000 600.00 418.363 275.135 693.498 4.90 0.000 NaN NaN 0.149 3795.605 300.000 9.047 0 + 70000 700.00 443.087 250.043 693.130 7.07 0.000 1.000 0.167 0.330 4019.918 300.000 10.120 0 + 80000 800.00 488.550 204.417 692.966 7.49 0.000 1.000 0.136 0.431 4432.375 300.000 12.097 0 + 90000 900.00 452.077 242.093 694.170 7.57 0.000 NaN NaN 0.323 4101.472 300.000 11.765 0 + 100000 1000.00 449.052 245.321 694.372 6.03 0.000 1.000 0.136 0.323 4074.027 300.000 9.555 0 + 110000 1100.00 486.441 207.671 694.112 8.53 0.000 NaN NaN 0.251 4413.246 300.000 12.418 0 + 120000 1200.00 456.833 236.174 693.007 8.13 0.071 0.000 0.136 0.506 4144.629 300.000 11.194 0 + 130000 1300.00 419.189 274.074 693.263 6.94 0.143 0.000 0.182 0.313 3803.103 300.000 8.817 0 + 140000 1400.00 443.142 249.831 692.973 9.16 0.000 1.000 0.136 0.169 4020.410 300.000 12.998 0 + 150000 1500.00 525.372 167.222 692.594 6.12 0.143 0.333 0.136 0.189 4766.447 300.000 10.045 0 + 160000 1600.00 393.178 299.050 692.229 6.19 0.071 0.500 0.159 0.139 3567.115 300.000 9.175 0 + 170000 1700.00 453.749 238.342 692.091 5.27 0.000 1.000 0.182 0.238 4116.643 300.000 10.076 0 + 180000 1800.00 461.562 230.503 692.065 6.15 0.000 NaN NaN 0.297 4187.529 300.000 11.410 0 + 190000 1900.00 388.345 304.593 692.938 7.92 0.000 1.000 0.273 0.381 3523.264 300.000 10.947 0 + 200000 2000.00 397.099 296.233 693.333 6.97 0.071 0.667 0.136 0.270 3602.691 300.000 10.364 0 + 210000 2100.00 452.989 240.355 693.343 6.72 0.000 1.000 0.136 0.355 4109.746 300.000 8.852 0 + 220000 2200.00 373.865 319.469 693.334 11.09 0.000 1.000 0.182 0.253 3391.901 300.000 14.665 0 + 230000 2300.00 399.341 293.542 692.884 5.78 0.071 0.800 0.391 0.268 3623.031 300.000 8.673 0 + 240000 2400.00 403.386 290.314 693.700 9.00 0.000 1.000 0.152 0.229 3659.723 300.000 11.011 0 + 250000 2500.00 369.478 324.448 693.926 8.04 0.071 0.500 0.136 0.509 3352.096 300.000 11.887 0 + 260000 2600.00 439.746 253.996 693.742 6.92 0.000 NaN NaN 0.303 3989.603 300.000 10.757 0 + 270000 2700.00 427.204 265.863 693.067 8.80 0.000 1.000 0.212 0.200 3875.816 300.000 11.682 0 + 280000 2800.00 466.106 227.175 693.281 7.71 0.071 0.833 0.220 0.212 4228.752 300.000 8.987 0 + 290000 2900.00 487.111 206.012 693.123 4.83 0.000 1.000 0.136 0.181 4419.325 300.000 9.771 0 + 300000 3000.00 395.024 297.804 692.828 7.95 0.071 0.500 0.136 0.305 3583.863 300.000 11.337 0 + 310000 3100.00 510.401 183.126 693.527 5.92 0.071 0.500 0.205 0.164 4630.623 300.000 9.570 0 + 320000 3200.00 434.391 260.070 694.461 10.27 0.000 1.000 0.136 0.254 3941.021 300.000 13.623 0 + 330000 3300.00 449.152 244.356 693.508 5.94 0.000 1.000 0.136 0.357 4074.940 300.000 8.712 0 + 340000 3400.00 417.427 276.340 693.767 5.80 0.000 1.000 0.545 0.196 3787.114 300.000 10.364 0 + 350000 3500.00 392.611 301.262 693.873 8.05 0.000 NaN NaN 0.265 3561.968 300.000 11.259 0 + 360000 3600.00 484.303 209.534 693.837 8.20 0.143 0.500 0.170 0.175 4393.849 300.000 10.655 0 + 370000 3700.00 472.243 222.246 694.489 7.74 0.071 0.750 0.170 0.299 4284.433 300.000 10.911 0 + 380000 3800.00 391.805 302.037 693.842 7.02 0.000 1.000 0.273 0.446 3554.661 300.000 9.871 0 + 390000 3900.00 430.964 262.409 693.373 6.32 0.000 NaN NaN 0.365 3909.927 300.000 9.419 0 + 400000 4000.00 444.835 248.449 693.284 6.83 0.000 NaN NaN 0.393 4035.777 300.000 11.226 0 + 410000 4100.00 450.978 240.652 691.630 7.31 0.000 NaN NaN 0.421 4091.509 300.000 11.235 0 + 420000 4200.00 408.537 281.141 689.678 7.90 0.000 1.000 0.152 0.143 3706.457 300.000 10.976 0 + 430000 4300.00 418.370 270.570 688.940 5.12 0.000 NaN NaN 0.325 3795.671 300.000 10.002 0 + 440000 4400.00 446.047 242.432 688.478 6.26 0.071 0.667 0.167 0.450 4046.765 300.000 10.467 0 + 450000 4500.00 437.394 250.666 688.060 8.53 0.071 0.667 0.136 0.237 3968.266 300.000 11.592 0 + 460000 4600.00 460.168 227.901 688.069 5.97 0.071 0.750 0.148 0.281 4174.882 300.000 10.166 0 + 470000 4700.00 504.655 183.095 687.750 4.30 0.071 0.800 0.236 0.298 4578.495 300.000 8.281 0 + 480000 4800.00 437.742 249.942 687.684 9.90 0.071 0.500 0.159 0.435 3971.425 300.000 11.969 0 + 490000 4900.00 449.116 237.993 687.109 5.25 0.000 1.000 0.682 0.308 4074.614 300.000 8.474 0 + 500000 5000.00 442.362 244.868 687.230 7.49 0.000 1.000 0.136 0.202 4013.335 300.000 11.175 0 + 510000 5100.00 404.841 278.962 683.803 4.55 0.000 NaN NaN 0.294 3672.926 300.000 8.745 0 + 520000 5200.00 437.369 246.347 683.716 13.43 0.000 NaN NaN 0.528 3968.038 300.000 16.665 0 + 530000 5300.00 442.936 241.829 684.766 5.05 0.071 0.667 0.212 0.409 4018.548 300.000 7.715 0 + 540000 5400.00 460.978 223.829 684.807 6.22 0.143 0.600 0.245 0.147 4182.229 300.000 9.924 0 + 550000 5500.00 435.981 248.659 684.640 10.51 0.000 1.000 0.182 0.310 3955.445 300.000 14.013 0 + 560000 5600.00 410.418 274.448 684.866 7.61 0.000 1.000 0.364 0.432 3723.520 300.000 9.461 0 + 570000 5700.00 457.156 227.816 684.973 7.25 0.000 1.000 0.197 0.285 4147.558 300.000 10.503 0 + 580000 5800.00 404.980 279.821 684.801 10.03 0.071 0.500 0.159 0.201 3674.186 300.000 13.367 0 + 590000 5900.00 413.702 271.467 685.170 7.83 0.000 1.000 0.205 0.260 3753.323 300.000 10.132 0 + 600000 6000.00 383.984 302.766 686.750 4.71 0.000 1.000 0.136 0.233 3483.698 300.000 9.273 0 + 610000 6100.00 406.416 281.203 687.620 10.93 0.000 NaN NaN 0.305 3687.220 300.000 14.361 0 + 620000 6200.00 416.588 270.836 687.424 6.92 0.000 1.000 0.432 0.323 3779.499 300.000 9.456 0 + 630000 6300.00 523.073 164.416 687.489 6.70 0.000 1.000 0.136 0.440 4745.589 300.000 10.820 0 + 640000 6400.00 415.870 273.443 689.313 7.13 0.071 0.500 0.136 0.153 3772.989 300.000 12.290 0 + 650000 6500.00 434.018 254.477 688.495 6.70 0.071 0.800 0.245 0.223 3937.637 300.000 9.982 0 + 660000 6600.00 466.118 218.783 684.901 6.05 0.000 1.000 0.273 0.164 4228.866 300.000 7.794 0 + 670000 6700.00 412.829 271.747 684.576 6.80 0.000 1.000 0.209 0.209 3745.398 300.000 8.754 0 + 680000 6800.00 354.799 331.552 686.351 8.55 0.000 1.000 0.136 0.243 3218.920 300.000 13.082 0 + 690000 6900.00 451.870 234.660 686.530 4.91 0.000 1.000 0.364 0.287 4099.598 300.000 8.052 0 + 700000 7000.00 397.403 288.229 685.632 10.73 0.000 NaN NaN 0.164 3605.444 300.000 13.153 0 + 710000 7100.00 441.399 246.224 687.624 5.18 0.000 1.000 0.200 0.348 4004.601 300.000 8.315 0 + 720000 7200.00 485.049 202.764 687.814 9.02 0.071 0.667 0.152 0.444 4400.619 300.000 12.323 0 + 730000 7300.00 455.614 232.005 687.619 7.51 0.214 0.500 0.174 0.347 4133.564 300.000 10.851 0 + 740000 7400.00 367.864 320.929 688.793 5.22 0.000 1.000 0.341 0.241 3337.452 300.000 7.539 0 + 750000 7500.00 449.331 243.003 692.334 9.96 0.000 NaN NaN 0.213 4076.562 300.000 12.403 0 + 760000 7600.00 412.288 281.269 693.557 5.05 0.000 1.000 0.167 0.325 3740.487 300.000 8.959 0 + 770000 7700.00 500.064 193.214 693.278 7.04 0.071 0.750 0.250 0.164 4536.838 300.000 9.996 0 + 780000 7800.00 405.866 287.605 693.470 6.75 0.000 1.000 0.236 0.203 3682.222 300.000 8.417 0 + 790000 7900.00 506.917 189.027 695.945 5.40 0.000 1.000 0.182 0.269 4599.016 300.000 9.779 0 + 800000 8000.00 451.896 244.483 696.379 10.33 0.000 1.000 0.136 0.419 4099.832 300.000 13.820 0 + 810000 8100.00 455.782 240.616 696.398 7.01 0.000 1.000 0.273 0.283 4135.087 300.000 9.678 0 + 820000 8200.00 467.923 228.604 696.528 6.51 0.000 NaN NaN 0.215 4245.243 300.000 10.347 0 + 830000 8300.00 414.222 282.300 696.521 5.59 0.071 0.667 0.167 0.318 3758.033 300.000 9.290 0 + 840000 8400.00 396.394 299.852 696.246 9.52 0.000 1.000 0.136 0.258 3596.293 300.000 12.166 0 + 850000 8500.00 452.855 243.921 696.776 6.13 0.000 1.000 0.242 0.105 4108.532 300.000 8.650 0 + 860000 8600.00 461.950 234.953 696.903 7.41 0.000 NaN NaN 0.209 4191.052 300.000 11.597 0 + 870000 8700.00 424.534 272.987 697.521 8.84 0.000 1.000 0.136 0.472 3851.591 300.000 11.859 0 + 880000 8800.00 432.839 263.015 695.854 6.68 0.000 NaN NaN 0.248 3926.936 300.000 10.824 0 + 890000 8900.00 474.986 220.896 695.883 6.88 0.071 0.000 0.136 0.242 4309.320 300.000 10.453 0 + 900000 9000.00 446.737 251.415 698.152 9.43 0.000 NaN NaN 0.183 4053.030 300.000 13.469 0 + 910000 9100.00 488.445 209.513 697.959 6.43 0.000 1.000 0.159 0.256 4431.429 300.000 8.786 0 + 920000 9200.00 425.410 272.321 697.732 7.18 0.071 0.500 0.136 0.309 3859.542 300.000 11.659 0 + 930000 9300.00 441.780 255.520 697.300 6.98 0.000 NaN NaN 0.135 4008.059 300.000 11.641 0 + 940000 9400.00 454.074 243.173 697.247 5.81 0.000 1.000 0.136 0.202 4119.594 300.000 9.466 0 + 950000 9500.00 404.036 291.781 695.817 7.67 0.000 NaN NaN 0.175 3665.625 300.000 11.495 0 + 960000 9600.00 400.324 292.902 693.225 8.12 0.000 1.000 0.212 0.376 3631.943 300.000 9.876 0 + 970000 9700.00 446.197 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949.591 8.19 0.000 1.000 0.182 3.297 5084.556 300.000 10.061 1 - 40000 4000.00 832.638 613.914 1446.552 6.73 0.000 1.000 0.167 3.674 7554.121 300.000 9.742 1 - 50000 5000.00 1076.318 401.569 1477.887 5.71 0.000 1.000 0.152 2.834 9764.913 300.000 9.061 1 - 60000 6000.00 1057.567 532.323 1589.890 7.82 0.214 0.500 0.182 3.172 9594.793 300.000 11.625 1 - 70000 7000.00 1228.901 443.454 1672.355 7.44 0.000 NaN NaN 3.423 11149.222 300.000 12.447 1 - 80000 8000.00 1020.687 666.209 1686.896 8.69 0.071 0.500 0.136 3.038 9260.197 300.000 12.861 1 - 90000 9000.00 1079.642 598.628 1678.270 6.09 0.000 1.000 0.136 2.594 9795.068 300.000 10.004 1 - 100000 10000.00 981.793 558.484 1540.277 10.49 0.000 1.000 0.205 5.766 8907.331 300.000 13.622 1 - 110000 11000.00 1314.120 538.531 1852.651 7.17 0.000 1.000 0.182 3.547 11922.376 300.000 11.802 1 - 120000 12000.00 1186.309 441.008 1627.317 6.40 0.000 1.000 0.136 5.376 10762.809 300.000 11.036 1 - 130000 13000.00 1107.520 553.546 1661.067 8.40 0.071 0.000 0.136 4.138 10047.997 300.000 12.026 1 - 140000 14000.00 998.638 389.814 1388.452 6.69 0.214 0.571 0.156 5.617 9060.163 300.000 9.567 1 - 150000 15000.00 1092.068 358.130 1450.198 5.66 0.000 1.000 0.136 3.498 9907.806 300.000 10.429 1 - 160000 16000.00 1096.730 757.478 1854.209 7.81 0.000 1.000 0.136 2.293 9950.103 300.000 9.703 1 - 170000 17000.00 1187.276 378.657 1565.933 5.27 0.000 NaN NaN 2.258 10771.578 300.000 8.509 1 - 180000 18000.00 1512.122 483.593 1995.715 6.25 0.000 1.000 0.318 1.359 13718.749 300.000 8.483 1 - 190000 19000.00 888.831 765.128 1653.959 4.76 0.143 0.500 0.205 5.262 8063.938 300.000 9.107 1 - 200000 20000.00 1004.427 526.616 1531.044 5.02 0.071 0.750 0.193 7.829 9112.684 300.000 8.854 1 - 210000 21000.00 1467.723 634.082 2101.806 7.73 0.000 1.000 0.136 5.719 13315.945 300.000 9.905 1 - 220000 22000.00 1184.559 627.190 1811.749 4.70 0.143 0.000 0.136 9.805 10746.927 300.000 9.266 1 - 230000 23000.00 1194.636 441.136 1635.772 6.99 0.000 NaN NaN 3.072 10838.355 300.000 10.617 1 - 240000 24000.00 836.417 718.177 1554.594 6.19 0.000 1.000 0.136 5.920 7588.409 300.000 9.840 1 - 250000 25000.00 875.957 660.166 1536.123 7.53 0.000 1.000 0.159 4.498 7947.138 300.000 10.087 1 - 260000 26000.00 1012.677 506.346 1519.023 5.33 0.071 0.500 0.136 1.124 9187.528 300.000 9.009 1 - 270000 27000.00 1211.774 528.697 1740.471 7.71 0.000 1.000 0.197 3.636 10993.841 300.000 9.986 1 - 280000 28000.00 828.151 597.704 1425.855 7.31 0.071 0.500 0.159 2.273 7513.410 300.000 11.443 1 - 290000 29000.00 1176.259 593.303 1769.562 8.40 0.000 1.000 0.182 3.216 10671.628 300.000 10.984 1 - 300000 30000.00 1214.443 634.562 1849.005 11.03 0.000 1.000 0.227 3.300 11018.052 300.000 14.653 1 - 310000 31000.00 1023.117 696.787 1719.905 7.88 0.000 1.000 0.152 7.363 9282.250 300.000 11.966 1 - 320000 32000.00 982.259 579.915 1562.174 4.66 0.000 1.000 0.409 2.348 8911.565 300.000 9.239 1 - 330000 33000.00 1185.268 735.445 1920.713 6.81 0.000 1.000 0.205 4.992 10753.363 300.000 9.251 1 - 340000 34000.00 1054.611 484.550 1539.162 6.11 0.000 1.000 0.409 4.698 9567.980 300.000 7.844 1 - 350000 35000.00 1149.287 551.807 1701.094 9.67 0.000 NaN NaN 5.497 10426.925 300.000 12.195 1 - 360000 36000.00 935.943 492.333 1428.276 5.95 0.000 1.000 0.136 2.133 8491.357 300.000 9.432 1 - 370000 37000.00 893.139 619.379 1512.518 9.34 0.000 NaN NaN 3.374 8103.016 300.000 13.062 1 - 380000 38000.00 1015.689 628.509 1644.198 5.92 0.000 1.000 0.136 4.054 9214.851 300.000 9.793 1 - 390000 39000.00 1016.831 624.102 1640.933 6.32 0.071 0.875 0.267 1.713 9225.215 300.000 8.371 1 - 400000 40000.00 1215.510 541.773 1757.283 9.90 0.071 0.500 0.136 4.622 11027.734 300.000 11.991 1 - 410000 41000.00 1054.864 545.002 1599.865 7.06 0.000 1.000 0.227 3.058 9570.268 300.000 10.343 1 - 420000 42000.00 1019.011 555.546 1574.557 9.34 0.000 1.000 0.136 4.445 9244.997 300.000 11.959 1 - 430000 43000.00 949.293 580.941 1530.235 9.32 0.000 1.000 0.182 5.847 8612.480 300.000 11.950 1 - 440000 44000.00 976.301 455.421 1431.723 7.77 0.000 1.000 0.167 8.629 8857.510 300.000 10.849 1 - 450000 45000.00 1196.223 557.719 1753.943 5.90 0.000 1.000 0.136 5.247 10852.755 300.000 9.828 1 - 460000 46000.00 1143.209 548.899 1692.108 11.10 0.000 NaN NaN 4.121 10371.781 300.000 14.296 1 - 470000 47000.00 1179.706 459.241 1638.947 8.56 0.000 1.000 0.136 6.215 10702.906 300.000 12.949 1 - 480000 48000.00 1152.916 385.984 1538.901 8.83 0.000 1.000 0.136 5.101 10459.851 300.000 13.007 1 - 490000 49000.00 1631.584 527.708 2159.293 9.04 0.000 1.000 0.136 4.963 14802.575 300.000 12.488 1 - 500000 50000.00 1375.624 530.962 1906.587 8.41 0.000 1.000 0.136 4.927 12480.374 300.000 12.211 1 - 510000 51000.00 1181.520 464.741 1646.261 9.59 0.000 1.000 0.205 0.686 10719.358 300.000 12.841 1 - 520000 52000.00 1060.791 508.664 1569.454 6.31 0.071 0.000 0.136 3.472 9624.040 300.000 10.375 1 - 530000 53000.00 1313.816 474.697 1788.513 7.85 0.071 0.500 0.159 2.275 11919.617 300.000 11.935 1 - 540000 54000.00 1151.695 581.929 1733.624 10.60 0.000 NaN NaN 4.131 10448.775 300.000 14.538 1 - 550000 55000.00 1144.929 759.066 1903.995 7.09 0.000 1.000 0.182 5.449 10387.386 300.000 10.638 1 - 560000 56000.00 1306.680 497.619 1804.298 6.10 0.000 1.000 0.216 1.865 11854.873 300.000 10.070 1 - 570000 57000.00 1388.060 436.092 1824.152 8.73 0.000 1.000 0.136 4.047 12593.201 300.000 12.350 1 - 580000 58000.00 1057.714 679.752 1737.466 5.81 0.000 1.000 0.136 2.438 9596.130 300.000 10.365 1 - 590000 59000.00 1134.220 614.960 1749.180 9.34 0.071 0.000 0.136 6.544 10290.234 300.000 12.452 1 - 600000 60000.00 1589.467 418.682 2008.149 7.29 0.000 1.000 0.136 3.870 14420.466 300.000 11.505 1 - 610000 61000.00 1096.246 522.255 1618.501 7.90 0.071 0.000 0.136 6.145 9945.709 300.000 11.689 1 - 620000 62000.00 1025.639 636.250 1661.889 7.44 0.071 0.500 0.136 4.292 9305.128 300.000 11.782 1 - 630000 63000.00 986.828 509.521 1496.349 8.11 0.000 1.000 0.136 6.771 8953.014 300.000 11.701 1 - 640000 64000.00 934.750 534.022 1468.772 7.31 0.000 NaN NaN 5.051 8480.539 300.000 9.243 1 - 650000 65000.00 1318.135 471.111 1789.246 8.84 0.000 NaN NaN 5.677 11958.799 300.000 11.083 1 - 660000 66000.00 1017.614 468.628 1486.242 7.64 0.000 1.000 0.182 7.888 9232.319 300.000 9.683 1 - 670000 67000.00 1190.281 526.703 1716.984 9.49 0.000 1.000 0.159 2.817 10798.844 300.000 13.234 1 - 680000 68000.00 1059.587 741.531 1801.118 6.66 0.071 0.000 0.136 0.656 9613.122 300.000 10.102 1 - 690000 69000.00 996.654 514.201 1510.855 11.42 0.071 0.000 0.136 3.401 9042.159 300.000 15.527 1 - 700000 70000.00 1329.437 627.631 1957.069 6.18 0.071 0.667 0.136 4.789 12061.343 300.000 9.405 1 - 710000 71000.00 1196.930 554.332 1751.262 8.00 0.000 1.000 0.182 3.572 10859.168 300.000 11.863 1 - 720000 72000.00 1223.395 500.980 1724.374 8.27 0.000 1.000 0.182 5.766 11099.267 300.000 9.536 1 - 730000 73000.00 1253.656 633.325 1886.981 6.12 0.071 0.667 0.152 5.969 11373.816 300.000 9.824 1 - 740000 74000.00 1224.510 486.941 1711.451 10.04 0.000 1.000 0.136 4.470 11109.383 300.000 12.621 1 - 750000 75000.00 928.777 484.317 1413.095 5.92 0.000 NaN NaN 2.203 8426.347 300.000 10.299 1 - 760000 76000.00 911.892 674.376 1586.268 8.47 0.000 1.000 0.167 1.310 8273.159 300.000 11.511 1 - 770000 77000.00 1283.336 418.040 1701.376 7.53 0.071 0.667 0.167 3.804 11643.089 300.000 11.339 1 - 780000 78000.00 1289.678 619.090 1908.768 9.33 0.000 1.000 0.159 4.964 11700.626 300.000 11.232 1 - 790000 79000.00 929.187 671.257 1600.444 8.17 0.071 0.750 0.239 7.280 8430.067 300.000 10.826 1 - 800000 80000.00 1139.172 509.505 1648.677 6.83 0.000 NaN NaN 0.697 10335.160 300.000 10.066 1 - 810000 81000.00 1061.274 448.568 1509.843 5.45 0.071 0.500 0.182 2.820 9628.430 300.000 9.161 1 - 820000 82000.00 1099.769 480.026 1579.795 6.59 0.000 1.000 0.218 4.941 9977.671 300.000 7.925 1 - 830000 83000.00 1085.425 430.968 1516.392 9.38 0.000 1.000 0.136 2.943 9847.534 300.000 12.562 1 - 840000 84000.00 1376.789 553.113 1929.902 8.13 0.071 0.500 0.227 2.142 12490.945 300.000 10.012 1 - 850000 85000.00 1112.027 453.851 1565.878 5.95 0.071 0.750 0.170 2.713 10088.885 300.000 10.054 1 - 860000 86000.00 1251.916 410.759 1662.675 8.31 0.000 NaN NaN 1.124 11358.032 300.000 12.086 1 - 870000 87000.00 1149.582 572.016 1721.598 5.88 0.214 0.250 0.148 0.779 10429.605 300.000 8.645 1 - 880000 88000.00 1174.577 489.579 1664.156 6.55 0.000 1.000 0.500 3.974 10656.372 300.000 8.780 1 - 890000 89000.00 1352.173 555.529 1907.702 7.76 0.000 1.000 0.136 3.584 12267.616 300.000 10.868 1 - 900000 90000.00 1150.639 616.012 1766.651 9.32 0.000 1.000 0.136 3.047 10439.192 300.000 12.694 1 - 910000 91000.00 941.067 587.305 1528.372 9.34 0.071 0.000 0.136 0.458 8537.843 300.000 11.700 1 - 920000 92000.00 1190.187 578.058 1768.245 5.84 0.214 0.700 0.182 4.401 10797.990 300.000 9.054 1 - 930000 93000.00 1097.811 578.920 1676.732 10.11 0.000 1.000 0.182 6.505 9959.911 300.000 13.467 1 - 940000 94000.00 931.992 726.973 1658.965 6.34 0.000 NaN NaN 4.951 8455.514 300.000 10.202 1 - 950000 95000.00 1309.668 522.490 1832.158 4.99 0.000 1.000 0.461 6.981 11881.983 300.000 7.521 1 - 960000 96000.00 1020.551 462.416 1482.967 6.43 0.000 NaN NaN 3.858 9258.962 300.000 11.740 1 - 970000 97000.00 865.165 644.948 1510.113 8.56 0.143 0.600 0.164 2.176 7849.224 300.000 11.883 1 - 980000 98000.00 1295.395 447.509 1742.904 5.79 0.071 0.667 0.303 1.256 11752.493 300.000 9.958 1 - 990000 99000.00 1161.931 610.007 1771.938 5.02 0.000 1.000 0.191 3.510 10541.638 300.000 8.402 1 - 1000000 100000.00 1014.812 568.793 1583.605 9.35 0.071 0.000 0.136 3.334 9206.901 300.000 10.968 1 + 0 0.00 30.038 662.810 692.847 0.00 1.000 0.000 0.308 8.660 272.518 300.000 7.001 1 + 10000 100.00 466.512 226.032 692.544 7.15 0.071 0.000 0.136 0.672 4232.441 300.000 10.954 1 + 20000 200.00 406.252 286.221 692.474 8.74 0.071 0.000 0.136 0.201 3685.731 300.000 12.427 1 + 30000 300.00 444.728 247.149 691.876 5.27 0.071 0.750 0.409 0.316 4034.798 300.000 7.564 1 + 40000 400.00 447.361 244.315 691.676 10.30 0.000 1.000 0.227 0.417 4058.686 300.000 12.936 1 + 50000 500.00 429.236 263.122 692.358 4.65 0.071 0.667 0.470 0.182 3894.252 300.000 8.078 1 + 60000 600.00 475.755 216.632 692.387 7.72 0.000 NaN NaN 0.393 4316.299 300.000 11.034 1 + 70000 700.00 440.613 252.120 692.733 7.32 0.000 NaN NaN 0.237 3997.466 300.000 8.963 1 + 80000 800.00 458.868 232.322 691.190 6.37 0.000 1.000 0.159 0.460 4163.088 300.000 11.245 1 + 90000 900.00 421.219 272.166 693.385 5.64 0.071 0.500 0.136 0.373 3821.514 300.000 9.809 1 + 100000 1000.00 415.893 278.244 694.137 6.57 0.143 0.000 0.159 0.178 3773.195 300.000 9.620 1 + 110000 1100.00 372.266 321.817 694.083 5.25 0.071 0.667 0.152 0.300 3377.386 300.000 9.639 1 + 120000 1200.00 385.935 306.487 692.422 8.17 0.000 1.000 0.136 0.441 3501.401 300.000 11.285 1 + 130000 1300.00 473.794 216.664 690.457 7.80 0.000 1.000 0.182 0.356 4298.503 300.000 11.131 1 + 140000 1400.00 378.669 312.558 691.227 6.46 0.071 0.667 0.227 0.334 3435.481 300.000 9.066 1 + 150000 1500.00 442.528 247.996 690.524 7.79 0.000 NaN NaN 0.144 4014.843 300.000 11.873 1 + 160000 1600.00 456.147 234.521 690.668 7.30 0.071 0.500 0.159 0.180 4138.400 300.000 10.046 1 + 170000 1700.00 479.444 210.488 689.931 6.94 0.000 1.000 0.364 0.396 4349.761 300.000 9.663 1 + 180000 1800.00 472.295 217.942 690.236 7.89 0.214 0.625 0.188 0.257 4284.900 300.000 10.446 1 + 190000 1900.00 385.441 305.653 691.094 5.95 0.000 NaN NaN 0.163 3496.923 300.000 9.555 1 + 200000 2000.00 416.661 274.952 691.613 7.03 0.071 0.500 0.136 0.274 3780.165 300.000 8.750 1 + 210000 2100.00 436.338 256.446 692.783 8.18 0.000 1.000 0.136 0.384 3958.681 300.000 11.222 1 + 220000 2200.00 365.799 326.015 691.815 7.29 0.071 0.500 0.182 0.158 3318.721 300.000 9.952 1 + 230000 2300.00 452.123 239.767 691.891 7.46 0.000 NaN NaN 0.378 4101.898 300.000 11.388 1 + 240000 2400.00 510.797 181.399 692.196 6.80 0.071 0.000 0.136 0.267 4634.214 300.000 8.943 1 + 250000 2500.00 414.698 277.369 692.068 6.33 0.000 NaN NaN 0.241 3762.358 300.000 10.243 1 + 260000 2600.00 453.293 237.250 690.542 6.98 0.000 NaN NaN 0.356 4112.506 300.000 11.858 1 + 270000 2700.00 407.661 282.810 690.471 7.35 0.000 1.000 0.136 0.181 3698.507 300.000 10.190 1 + 280000 2800.00 413.592 276.560 690.152 10.18 0.000 1.000 0.136 0.512 3752.321 300.000 12.619 1 + 290000 2900.00 431.232 259.637 690.869 6.97 0.000 NaN NaN 0.162 3912.362 300.000 11.585 1 + 300000 3000.00 471.419 214.327 685.746 7.24 0.000 NaN NaN 0.309 4276.954 300.000 9.904 1 + 310000 3100.00 471.928 214.217 686.144 4.62 0.000 NaN NaN 0.171 4281.571 300.000 9.292 1 + 320000 3200.00 465.761 220.234 685.995 5.97 0.000 1.000 0.159 0.202 4225.622 300.000 9.863 1 + 330000 3300.00 447.637 239.829 687.466 8.12 0.000 NaN NaN 0.330 4061.192 300.000 10.973 1 + 340000 3400.00 453.770 233.602 687.372 6.94 0.000 1.000 0.136 0.635 4116.834 300.000 10.748 1 + 350000 3500.00 482.130 205.367 687.497 8.33 0.071 0.750 0.159 0.276 4374.135 300.000 11.031 1 + 360000 3600.00 440.056 247.331 687.387 7.30 0.071 0.500 0.136 0.509 3992.414 300.000 10.442 1 + 370000 3700.00 437.407 249.832 687.240 7.50 0.000 NaN NaN 0.171 3968.386 300.000 10.923 1 + 380000 3800.00 384.085 303.199 687.283 9.62 0.000 1.000 0.136 0.202 3484.613 300.000 12.602 1 + 390000 3900.00 436.203 252.781 688.984 7.44 0.143 0.500 0.170 0.301 3957.460 300.000 11.264 1 + 400000 4000.00 495.450 193.547 688.997 7.63 0.000 1.000 0.136 0.298 4494.976 300.000 10.714 1 + 410000 4100.00 524.478 164.876 689.355 7.34 0.071 0.500 0.159 0.256 4758.340 300.000 10.607 1 + 420000 4200.00 418.485 270.582 689.067 8.96 0.000 1.000 0.136 0.180 3796.714 300.000 13.275 1 + 430000 4300.00 409.866 278.868 688.735 8.33 0.000 NaN NaN 0.171 3718.520 300.000 10.884 1 + 440000 4400.00 507.684 181.300 688.983 9.71 0.000 NaN NaN 0.393 4605.969 300.000 13.553 1 + 450000 4500.00 462.226 226.548 688.774 6.73 0.000 NaN NaN 0.389 4193.556 300.000 10.433 1 + 460000 4600.00 460.206 231.296 691.502 9.46 0.000 1.000 0.182 0.440 4175.226 300.000 12.532 1 + 470000 4700.00 421.515 268.611 690.126 9.24 0.000 1.000 0.136 0.156 3824.198 300.000 11.256 1 + 480000 4800.00 508.682 180.398 689.080 11.45 0.000 NaN NaN 0.269 4615.029 300.000 14.582 1 + 490000 4900.00 468.141 220.841 688.982 9.05 0.000 NaN NaN 0.285 4247.215 300.000 12.043 1 + 500000 5000.00 463.968 224.990 688.958 7.85 0.071 0.667 0.136 0.373 4209.361 300.000 10.798 1 + 510000 5100.00 431.463 258.121 689.584 12.35 0.071 0.000 0.136 0.204 3914.454 300.000 15.438 1 + 520000 5200.00 534.381 154.071 688.452 6.01 0.071 0.667 0.152 0.215 4848.177 300.000 9.943 1 + 530000 5300.00 472.594 213.317 685.911 6.92 0.000 1.000 0.227 0.291 4287.613 300.000 10.666 1 + 540000 5400.00 456.773 229.866 686.639 9.08 0.000 NaN NaN 0.174 4144.084 300.000 11.759 1 + 550000 5500.00 411.067 275.417 686.484 11.75 0.000 NaN NaN 0.399 3729.415 300.000 15.308 1 + 560000 5600.00 500.975 185.857 686.832 8.93 0.000 1.000 0.136 0.203 4545.105 300.000 11.662 1 + 570000 5700.00 492.548 193.914 686.462 10.04 0.000 1.000 0.136 0.226 4468.649 300.000 13.703 1 + 580000 5800.00 505.373 181.776 687.149 7.08 0.000 1.000 0.303 0.361 4585.003 300.000 9.856 1 + 590000 5900.00 489.410 197.627 687.037 9.79 0.000 NaN NaN 0.311 4440.179 300.000 13.138 1 + 600000 6000.00 416.724 270.328 687.052 8.83 0.071 0.500 0.136 0.205 3780.738 300.000 12.504 1 + 610000 6100.00 447.472 235.815 683.287 9.22 0.000 1.000 0.152 0.330 4059.696 300.000 13.095 1 + 620000 6200.00 483.937 199.042 682.979 8.22 0.000 1.000 0.195 0.270 4390.530 300.000 11.206 1 + 630000 6300.00 409.746 276.279 686.025 7.27 0.000 1.000 0.182 0.186 3717.429 300.000 10.686 1 + 640000 6400.00 430.837 254.388 685.225 10.55 0.000 NaN NaN 0.225 3908.780 300.000 12.963 1 + 650000 6500.00 397.078 288.955 686.033 5.72 0.000 1.000 0.477 0.321 3602.492 300.000 8.636 1 + 660000 6600.00 434.828 251.214 686.042 7.79 0.000 1.000 0.197 0.283 3944.986 300.000 10.122 1 + 670000 6700.00 407.789 277.271 685.060 9.32 0.000 1.000 0.136 0.170 3699.674 300.000 11.970 1 + 680000 6800.00 443.109 241.977 685.086 5.29 0.000 1.000 0.295 0.304 4020.114 300.000 8.922 1 + 690000 6900.00 455.400 230.170 685.569 10.35 0.071 0.500 0.159 0.251 4131.620 300.000 13.886 1 + 700000 7000.00 412.310 273.347 685.657 6.03 0.000 1.000 0.292 0.230 3740.691 300.000 8.323 1 + 710000 7100.00 430.812 254.365 685.176 10.47 0.071 0.000 0.136 0.401 3908.546 300.000 14.506 1 + 720000 7200.00 396.350 291.053 687.403 5.26 0.000 1.000 0.167 0.255 3595.892 300.000 9.051 1 + 730000 7300.00 368.686 318.982 687.668 6.52 0.000 NaN NaN 0.124 3344.906 300.000 10.884 1 + 740000 7400.00 487.794 199.976 687.771 7.41 0.000 1.000 0.136 0.236 4425.523 300.000 12.317 1 + 750000 7500.00 411.582 275.505 687.088 6.38 0.071 0.667 0.394 0.164 3734.089 300.000 8.061 1 + 760000 7600.00 428.901 258.550 687.451 10.85 0.000 1.000 0.182 0.214 3891.214 300.000 14.149 1 + 770000 7700.00 407.540 279.868 687.408 5.49 0.000 1.000 0.159 0.203 3697.411 300.000 9.459 1 + 780000 7800.00 452.045 235.838 687.883 8.54 0.000 NaN NaN 0.352 4101.188 300.000 11.770 1 + 790000 7900.00 437.708 249.762 687.470 8.15 0.000 NaN NaN 0.408 3971.110 300.000 12.167 1 + 800000 8000.00 427.104 259.539 686.643 8.77 0.000 1.000 0.182 0.134 3874.910 300.000 12.431 1 + 810000 8100.00 483.651 203.371 687.022 5.78 0.071 0.000 0.136 0.150 4387.934 300.000 8.840 1 + 820000 8200.00 372.085 314.820 686.905 6.85 0.143 0.333 0.136 0.107 3375.747 300.000 10.282 1 + 830000 8300.00 412.309 277.155 689.464 7.06 0.000 NaN NaN 0.248 3740.678 300.000 11.371 1 + 840000 8400.00 508.577 180.656 689.233 5.19 0.071 0.500 0.159 0.276 4614.073 300.000 9.740 1 + 850000 8500.00 463.797 225.543 689.341 8.10 0.000 NaN NaN 0.201 4207.809 300.000 11.700 1 + 860000 8600.00 474.891 214.481 689.371 7.46 0.071 0.500 0.205 0.288 4308.454 300.000 9.746 1 + 870000 8700.00 438.886 250.674 689.560 9.08 0.000 NaN NaN 0.394 3981.801 300.000 13.243 1 + 880000 8800.00 457.010 231.454 688.464 7.22 0.000 NaN NaN 0.346 4146.228 300.000 10.745 1 + 890000 8900.00 436.965 251.202 688.167 5.15 0.000 1.000 0.227 0.200 3964.372 300.000 9.356 1 + 900000 9000.00 424.617 262.672 687.289 12.20 0.000 NaN NaN 0.244 3852.344 300.000 15.601 1 + 910000 9100.00 507.871 180.092 687.962 5.98 0.000 NaN NaN 0.225 4607.665 300.000 9.396 1 + 920000 9200.00 367.836 321.618 689.455 4.82 0.000 1.000 0.182 0.223 3337.200 300.000 8.666 1 + 930000 9300.00 491.978 197.016 688.994 7.21 0.000 NaN NaN 0.226 4463.479 300.000 9.786 1 + 940000 9400.00 476.658 213.428 690.086 5.79 0.000 1.000 0.136 0.424 4324.491 300.000 10.523 1 + 950000 9500.00 389.488 302.889 692.377 6.24 0.000 1.000 0.136 0.132 3533.635 300.000 11.018 1 + 960000 9600.00 495.874 197.057 692.931 7.29 0.071 0.667 0.152 0.343 4498.829 300.000 10.396 1 + 970000 9700.00 412.541 280.519 693.060 6.18 0.000 NaN NaN 0.249 3742.788 300.000 11.259 1 + 980000 9800.00 419.031 285.992 705.023 8.90 0.000 1.000 0.227 0.336 3801.666 300.000 10.550 1 + 990000 9900.00 484.752 220.133 704.886 4.64 0.000 1.000 0.242 0.274 4397.924 300.000 8.344 1 + 1000000 10000.00 450.224 253.920 704.144 9.46 0.000 1.000 0.167 0.224 4084.666 300.000 11.449 1 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat index f8f67e1..747095c 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ - 0 0.00 33.444 24.828 58.272 12.87 0.000 NaN NaN 0.708 303.422 300.000 15.552 2 - 10000 1000.00 176.555 106.810 283.364 9.42 0.000 NaN NaN 1.643 1601.796 300.000 12.053 2 - 20000 2000.00 514.518 313.929 828.447 9.29 0.000 1.000 0.159 4.198 4667.976 300.000 11.916 2 - 30000 3000.00 902.918 541.172 1444.090 5.92 0.143 0.333 0.258 2.109 8191.737 300.000 9.062 2 - 40000 4000.00 1019.067 531.025 1550.091 6.36 0.000 1.000 0.273 2.921 9245.499 300.000 9.718 2 - 50000 5000.00 1125.397 388.126 1513.523 10.42 0.214 0.250 0.159 8.927 10210.183 300.000 12.604 2 - 60000 6000.00 980.023 693.705 1673.727 4.70 0.071 0.667 0.561 5.135 8891.271 300.000 8.127 2 - 70000 7000.00 1262.810 497.893 1760.703 6.36 0.000 1.000 0.136 5.781 11456.865 300.000 9.963 2 - 80000 8000.00 1144.455 512.228 1656.683 5.96 0.000 1.000 0.136 4.329 10383.089 300.000 10.100 2 - 90000 9000.00 1338.695 367.278 1705.974 8.32 0.071 0.667 0.197 7.230 12145.334 300.000 11.379 2 - 100000 10000.00 1067.038 523.327 1590.366 6.71 0.071 0.000 0.136 6.618 9680.722 300.000 10.062 2 - 110000 11000.00 1141.791 438.905 1580.697 5.31 0.071 0.857 0.396 2.848 10358.922 300.000 7.208 2 - 120000 12000.00 872.628 607.934 1480.562 11.06 0.000 1.000 0.136 3.585 7916.929 300.000 14.906 2 - 130000 13000.00 906.976 700.123 1607.100 8.71 0.071 0.800 0.164 5.861 8228.558 300.000 11.573 2 - 140000 14000.00 1015.903 523.230 1539.132 7.74 0.071 0.000 0.136 5.624 9216.792 300.000 11.224 2 - 150000 15000.00 963.231 546.894 1510.125 6.74 0.143 0.714 0.188 2.797 8738.930 300.000 9.578 2 - 160000 16000.00 891.059 699.400 1590.459 6.27 0.000 1.000 0.136 4.590 8084.152 300.000 9.363 2 - 170000 17000.00 1052.166 491.740 1543.906 4.67 0.071 0.000 0.136 9.975 9545.793 300.000 8.732 2 - 180000 18000.00 1147.722 547.143 1694.866 7.52 0.071 0.667 0.136 3.249 10412.730 300.000 9.632 2 - 190000 19000.00 891.771 585.967 1477.739 8.63 0.071 0.000 0.136 3.953 8090.611 300.000 11.333 2 - 200000 20000.00 1058.080 565.781 1623.861 7.52 0.143 0.500 0.159 6.267 9599.448 300.000 10.248 2 - 210000 21000.00 1322.414 416.219 1738.633 6.12 0.000 1.000 0.136 2.532 11997.621 300.000 10.039 2 - 220000 22000.00 1214.133 430.054 1644.186 9.38 0.143 0.333 0.227 3.676 11015.241 300.000 11.708 2 - 230000 23000.00 1109.887 596.849 1706.737 11.20 0.000 1.000 0.136 4.907 10069.473 300.000 14.254 2 - 240000 24000.00 1054.990 559.803 1614.793 9.30 0.143 0.500 0.148 3.198 9571.418 300.000 12.738 2 - 250000 25000.00 1018.373 471.043 1489.416 5.28 0.071 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0.182 2.917 11549.568 300.000 12.073 2 - 870000 87000.00 1332.663 482.849 1815.512 7.15 0.000 1.000 0.197 2.456 12090.604 300.000 10.811 2 - 880000 88000.00 979.298 598.515 1577.814 5.56 0.143 0.333 0.152 6.327 8884.700 300.000 10.220 2 - 890000 89000.00 1141.719 495.115 1636.835 6.46 0.000 NaN NaN 4.839 10358.267 300.000 10.949 2 - 900000 90000.00 1125.143 590.975 1716.118 8.35 0.000 1.000 0.273 3.044 10207.877 300.000 11.059 2 - 910000 91000.00 1009.883 496.633 1506.516 7.56 0.000 1.000 0.182 4.101 9162.176 300.000 11.280 2 - 920000 92000.00 1151.768 674.580 1826.348 8.29 0.000 1.000 0.218 4.946 10449.434 300.000 9.274 2 - 930000 93000.00 1173.560 719.630 1893.190 6.51 0.071 0.800 0.200 0.702 10647.143 300.000 8.026 2 - 940000 94000.00 1179.702 559.716 1739.418 5.70 0.000 1.000 0.136 4.817 10702.868 300.000 9.564 2 - 950000 95000.00 1116.077 595.429 1711.505 6.77 0.071 0.500 0.159 4.556 10125.624 300.000 11.604 2 - 960000 96000.00 911.076 642.722 1553.798 10.47 0.143 0.000 0.136 4.370 8265.754 300.000 13.869 2 - 970000 97000.00 1009.516 493.410 1502.926 9.61 0.071 0.500 0.136 4.545 9158.853 300.000 12.511 2 - 980000 98000.00 853.324 653.147 1506.471 9.55 0.143 0.000 0.136 3.618 7741.799 300.000 13.291 2 - 990000 99000.00 1148.902 581.833 1730.735 7.11 0.000 1.000 0.159 5.645 10423.433 300.000 10.394 2 - 1000000 100000.00 1279.663 523.985 1803.648 6.63 0.000 1.000 0.136 5.437 11609.763 300.000 9.689 2 + 0 0.00 33.415 662.810 696.224 0.00 1.000 0.000 0.308 8.660 303.155 300.000 7.001 2 + 10000 100.00 517.481 175.809 693.290 7.10 0.071 0.000 0.136 0.222 4694.855 300.000 10.972 2 + 20000 200.00 463.656 230.068 693.725 8.72 0.000 1.000 0.136 0.412 4206.528 300.000 12.538 2 + 30000 300.00 443.539 250.302 693.841 6.98 0.000 NaN NaN 0.240 4024.013 300.000 10.375 2 + 40000 400.00 441.988 251.490 693.477 6.60 0.000 1.000 0.182 0.163 4009.939 300.000 11.206 2 + 50000 500.00 453.436 238.275 691.711 6.14 0.000 1.000 0.197 0.273 4113.805 300.000 10.045 2 + 60000 600.00 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300.000 9.788 2 + 380000 3800.00 492.341 209.043 701.385 8.68 0.000 1.000 0.136 0.201 4466.775 300.000 12.600 2 + 390000 3900.00 371.123 328.543 699.666 6.97 0.000 1.000 0.136 0.241 3367.021 300.000 9.524 2 + 400000 4000.00 466.307 233.875 700.182 9.80 0.071 0.000 0.136 0.347 4230.576 300.000 13.917 2 + 410000 4100.00 464.395 235.688 700.083 5.72 0.000 1.000 0.273 0.211 4213.231 300.000 10.085 2 + 420000 4200.00 470.174 232.098 702.272 6.06 0.000 NaN NaN 0.264 4265.663 300.000 10.818 2 + 430000 4300.00 400.183 304.088 704.271 10.17 0.000 1.000 0.136 0.213 3630.664 300.000 13.747 2 + 440000 4400.00 412.226 292.152 704.378 6.08 0.000 1.000 0.250 0.342 3739.929 300.000 8.939 2 + 450000 4500.00 438.276 266.314 704.590 5.94 0.000 1.000 0.258 0.400 3976.268 300.000 8.625 2 + 460000 4600.00 411.660 293.438 705.098 6.67 0.000 1.000 0.136 0.217 3734.796 300.000 10.532 2 + 470000 4700.00 483.887 231.304 715.191 4.64 0.143 0.333 0.227 0.162 4390.074 300.000 7.922 2 + 480000 4800.00 441.842 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4755.226 300.000 10.934 2 + 590000 5900.00 477.089 249.560 726.649 8.96 0.000 1.000 0.136 0.227 4328.399 300.000 13.600 2 + 600000 6000.00 486.700 240.743 727.444 4.73 0.000 1.000 0.409 0.260 4415.596 300.000 8.885 2 + 610000 6100.00 541.275 185.435 726.710 9.04 0.214 0.250 0.136 0.391 4910.724 300.000 12.926 2 + 620000 6200.00 526.973 198.122 725.095 7.60 0.000 1.000 0.273 0.201 4780.975 300.000 10.034 2 + 630000 6300.00 474.827 249.748 724.575 5.94 0.000 1.000 0.136 0.178 4307.880 300.000 8.870 2 + 640000 6400.00 472.120 256.776 728.896 9.80 0.000 NaN NaN 0.247 4283.313 300.000 11.863 2 + 650000 6500.00 451.358 278.635 729.993 6.98 0.071 0.800 0.264 0.295 4094.955 300.000 8.254 2 + 660000 6600.00 483.591 246.230 729.821 9.53 0.000 1.000 0.136 0.256 4387.388 300.000 12.547 2 + 670000 6700.00 472.235 257.876 730.110 6.78 0.000 1.000 0.136 0.328 4284.357 300.000 11.397 2 + 680000 6800.00 486.847 242.810 729.658 7.81 0.000 NaN NaN 0.216 4416.930 300.000 11.983 2 + 690000 6900.00 474.929 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300.000 9.937 2 + 800000 8000.00 478.982 251.612 730.595 8.87 0.071 0.000 0.136 0.389 4345.575 300.000 11.933 2 + 810000 8100.00 397.383 333.172 730.555 5.64 0.071 0.857 0.234 0.128 3605.268 300.000 9.442 2 + 820000 8200.00 479.103 252.695 731.798 7.77 0.000 1.000 0.136 0.298 4346.670 300.000 12.057 2 + 830000 8300.00 442.254 289.754 732.008 7.80 0.000 1.000 0.205 0.347 4012.360 300.000 10.534 2 + 840000 8400.00 438.938 293.127 732.066 7.69 0.000 NaN NaN 0.201 3982.276 300.000 10.027 2 + 850000 8500.00 434.378 298.068 732.446 6.60 0.000 1.000 0.182 0.157 3940.904 300.000 11.414 2 + 860000 8600.00 430.199 301.793 731.992 6.15 0.000 1.000 0.330 0.381 3902.987 300.000 8.456 2 + 870000 8700.00 460.968 271.933 732.900 11.14 0.000 NaN NaN 0.210 4182.136 300.000 14.336 2 + 880000 8800.00 464.346 268.529 732.876 6.90 0.071 0.500 0.136 0.126 4212.791 300.000 11.277 2 + 890000 8900.00 504.842 227.919 732.761 5.58 0.000 NaN NaN 0.282 4580.192 300.000 9.766 2 + 900000 9000.00 512.894 220.412 733.306 5.49 0.000 NaN NaN 0.288 4653.242 300.000 9.553 2 + 910000 9100.00 500.812 231.863 732.674 7.15 0.000 1.000 0.182 0.214 4543.622 300.000 10.065 2 + 920000 9200.00 470.137 262.541 732.679 5.09 0.071 0.750 0.432 0.394 4265.328 300.000 8.347 2 + 930000 9300.00 546.394 186.357 732.751 7.31 0.071 0.000 0.136 0.205 4957.171 300.000 11.427 2 + 940000 9400.00 428.649 304.219 732.867 5.36 0.143 0.500 0.159 0.242 3888.925 300.000 9.510 2 + 950000 9500.00 468.056 264.669 732.725 9.70 0.000 NaN NaN 0.233 4246.443 300.000 13.100 2 + 960000 9600.00 509.909 225.159 735.068 8.09 0.143 0.333 0.182 0.236 4626.159 300.000 10.874 2 + 970000 9700.00 510.786 224.418 735.204 9.50 0.071 0.800 0.173 0.299 4634.114 300.000 12.246 2 + 980000 9800.00 415.386 319.832 735.218 7.99 0.000 1.000 0.182 0.324 3768.594 300.000 11.169 2 + 990000 9900.00 470.437 262.127 732.564 8.39 0.000 1.000 0.136 0.185 4268.048 300.000 11.351 2 + 1000000 10000.00 440.067 292.799 732.866 8.41 0.000 1.000 0.136 0.259 3992.515 300.000 12.700 2 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB003.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB003.stat index d6ec221..60c5003 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB003.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB003.stat @@ -1,101 +1,101 @@ - 0 0.00 28.343 24.828 53.171 12.87 0.000 NaN NaN 0.708 257.144 300.000 15.552 3 - 10000 1000.00 100.206 70.464 170.671 5.19 0.000 1.000 0.273 1.592 909.124 300.000 8.376 3 - 20000 2000.00 464.480 297.956 762.436 9.88 0.000 1.000 0.227 3.610 4214.007 300.000 13.853 3 - 30000 3000.00 982.005 473.703 1455.708 8.74 0.071 0.500 0.136 4.674 8909.258 300.000 12.370 3 - 40000 4000.00 898.767 507.539 1406.306 8.23 0.143 0.333 0.136 1.859 8154.075 300.000 11.309 3 - 50000 5000.00 1080.087 549.608 1629.695 8.56 0.000 1.000 0.136 3.721 9799.108 300.000 11.294 3 - 60000 6000.00 1182.114 657.168 1839.282 6.53 0.071 0.857 0.292 2.966 10724.746 300.000 7.596 3 - 70000 7000.00 1096.844 617.584 1714.428 10.22 0.000 NaN NaN 9.764 9951.138 300.000 13.956 3 - 80000 8000.00 1312.419 500.648 1813.067 5.98 0.143 0.000 0.136 4.608 11906.942 300.000 9.254 3 - 90000 9000.00 1707.929 491.661 2199.590 5.76 0.000 NaN NaN 0.555 15495.210 300.000 9.670 3 - 100000 10000.00 1375.214 558.235 1933.449 8.73 0.000 1.000 0.136 4.046 12476.648 300.000 12.530 3 - 110000 11000.00 1118.836 586.088 1704.924 7.98 0.000 1.000 0.136 2.853 10150.661 300.000 10.891 3 - 120000 12000.00 1096.608 572.346 1668.954 10.03 0.000 1.000 0.136 2.876 9948.993 300.000 12.622 3 - 130000 13000.00 1195.703 519.361 1715.064 9.05 0.071 0.750 0.136 9.334 10848.033 300.000 12.815 3 - 140000 14000.00 946.844 642.795 1589.639 9.13 0.000 NaN NaN 4.887 8590.260 300.000 11.935 3 - 150000 15000.00 1132.707 641.776 1774.483 7.41 0.071 0.500 0.136 5.310 10276.504 300.000 12.012 3 - 160000 16000.00 1040.124 642.476 1682.600 8.84 0.000 NaN NaN 7.306 9436.543 300.000 12.392 3 - 170000 17000.00 1372.265 568.235 1940.500 7.66 0.000 NaN NaN 4.093 12449.895 300.000 9.603 3 - 180000 18000.00 962.734 571.586 1534.320 7.78 0.000 1.000 0.250 3.347 8734.423 300.000 10.937 3 - 190000 19000.00 1186.123 591.155 1777.278 7.89 0.000 NaN NaN 3.219 10761.118 300.000 12.308 3 - 200000 20000.00 1132.054 580.567 1712.622 8.25 0.000 NaN NaN 5.402 10270.583 300.000 11.062 3 - 210000 21000.00 1094.921 592.158 1687.079 6.94 0.071 0.750 0.227 4.374 9933.688 300.000 9.903 3 - 220000 22000.00 1062.982 677.288 1740.270 7.67 0.000 1.000 0.136 4.043 9643.925 300.000 11.317 3 - 230000 23000.00 1183.014 617.330 1800.344 8.67 0.000 1.000 0.136 3.056 10732.911 300.000 11.502 3 - 240000 24000.00 1268.985 496.782 1765.767 10.33 0.071 0.667 0.167 4.738 11512.889 300.000 13.605 3 - 250000 25000.00 978.462 436.648 1415.111 7.42 0.214 0.250 0.170 2.603 8877.117 300.000 10.200 3 - 260000 26000.00 915.361 579.951 1495.312 9.65 0.000 NaN NaN 3.981 8304.628 300.000 13.970 3 - 270000 27000.00 1272.957 444.053 1717.011 6.60 0.000 NaN NaN 4.649 11548.928 300.000 10.700 3 - 280000 28000.00 1239.198 458.486 1697.683 8.91 0.000 1.000 0.136 0.681 11242.642 300.000 12.297 3 - 290000 29000.00 994.063 585.170 1579.232 11.42 0.000 NaN NaN 2.428 9018.651 300.000 15.360 3 - 300000 30000.00 1038.990 672.123 1711.113 4.94 0.000 1.000 0.455 2.274 9426.252 300.000 9.504 3 - 310000 31000.00 967.527 747.955 1715.482 7.95 0.000 NaN NaN 0.493 8777.902 300.000 11.800 3 - 320000 32000.00 1169.236 535.978 1705.214 7.65 0.000 1.000 0.136 2.876 10607.911 300.000 11.139 3 - 330000 33000.00 1012.544 606.025 1618.568 7.20 0.071 0.667 0.152 4.156 9186.320 300.000 10.962 3 - 340000 34000.00 1018.414 560.126 1578.540 5.45 0.071 0.000 0.136 8.497 9239.581 300.000 9.835 3 - 350000 35000.00 986.136 450.529 1436.665 9.81 0.000 1.000 0.136 3.318 8946.733 300.000 13.197 3 - 360000 36000.00 1145.811 341.674 1487.486 6.93 0.000 NaN NaN 5.580 10395.390 300.000 10.869 3 - 370000 37000.00 998.094 534.323 1532.416 5.82 0.000 1.000 0.182 2.964 9055.221 300.000 9.010 3 - 380000 38000.00 833.534 608.064 1441.597 7.14 0.214 0.250 0.170 5.136 7562.249 300.000 9.817 3 - 390000 39000.00 890.802 758.932 1649.734 7.76 0.000 NaN NaN 2.380 8081.815 300.000 11.101 3 - 400000 40000.00 1088.575 400.144 1488.719 8.39 0.000 NaN NaN 4.431 9876.117 300.000 12.807 3 - 410000 41000.00 1319.859 608.774 1928.634 7.35 0.000 1.000 0.295 3.631 11974.446 300.000 10.323 3 - 420000 42000.00 1124.887 407.435 1532.322 5.14 0.143 0.333 0.152 3.871 10205.555 300.000 7.908 3 - 430000 43000.00 1058.806 601.502 1660.308 8.32 0.000 NaN NaN 5.890 9606.036 300.000 11.144 3 - 440000 44000.00 948.951 599.367 1548.318 8.99 0.071 0.500 0.136 2.796 8609.376 300.000 12.089 3 - 450000 45000.00 1087.439 651.223 1738.663 7.49 0.071 0.750 0.170 4.637 9865.812 300.000 10.764 3 - 460000 46000.00 1096.347 814.956 1911.303 7.20 0.000 1.000 0.136 3.772 9946.629 300.000 10.845 3 - 470000 47000.00 1147.919 518.227 1666.146 6.99 0.071 0.667 0.318 4.098 10414.515 300.000 10.152 3 - 480000 48000.00 1039.615 492.269 1531.884 6.07 0.000 NaN NaN 5.682 9431.922 300.000 10.054 3 - 490000 49000.00 1030.735 542.020 1572.755 9.11 0.071 0.500 0.159 0.387 9351.361 300.000 12.349 3 - 500000 50000.00 992.319 703.484 1695.803 6.44 0.000 1.000 0.136 6.657 9002.828 300.000 10.247 3 - 510000 51000.00 1068.482 684.967 1753.449 6.25 0.071 0.889 0.313 8.296 9693.820 300.000 8.157 3 - 520000 52000.00 1259.767 532.090 1791.857 9.12 0.000 1.000 0.159 4.831 11429.255 300.000 12.099 3 - 530000 53000.00 1296.531 345.217 1641.748 9.48 0.000 1.000 0.136 4.995 11762.799 300.000 12.656 3 - 540000 54000.00 1230.464 491.886 1722.350 5.49 0.000 1.000 0.136 6.208 11163.409 300.000 9.937 3 - 550000 55000.00 1050.941 465.417 1516.359 7.80 0.071 0.800 0.209 3.886 9534.684 300.000 9.536 3 - 560000 56000.00 1133.027 495.140 1628.167 4.30 0.143 0.500 0.284 5.229 10279.409 300.000 8.500 3 - 570000 57000.00 1072.499 438.484 1510.983 9.28 0.071 0.000 0.136 8.083 9730.261 300.000 12.480 3 - 580000 58000.00 1400.297 436.007 1836.303 7.28 0.000 1.000 0.375 4.459 12704.214 300.000 8.828 3 - 590000 59000.00 842.864 628.538 1471.402 7.27 0.071 0.500 0.159 4.288 7646.900 300.000 10.661 3 - 600000 60000.00 1208.385 607.177 1815.561 6.67 0.000 1.000 0.227 4.599 10963.091 300.000 10.571 3 - 610000 61000.00 1069.982 486.031 1556.014 8.46 0.000 1.000 0.159 3.615 9707.434 300.000 11.195 3 - 620000 62000.00 942.429 440.162 1382.591 5.39 0.000 1.000 0.250 3.431 8550.205 300.000 8.994 3 - 630000 63000.00 1169.647 473.488 1643.135 9.11 0.000 1.000 0.136 3.771 10611.637 300.000 11.106 3 - 640000 64000.00 1017.458 859.315 1876.773 7.62 0.071 0.750 0.216 1.309 9230.902 300.000 9.502 3 - 650000 65000.00 1042.947 623.682 1666.630 6.80 0.000 1.000 0.136 9.295 9462.156 300.000 9.322 3 - 660000 66000.00 1207.421 388.599 1596.020 9.52 0.000 1.000 0.182 3.996 10954.347 300.000 13.756 3 - 670000 67000.00 987.942 520.835 1508.777 7.05 0.000 NaN NaN 4.968 8963.123 300.000 10.181 3 - 680000 68000.00 1242.849 403.426 1646.275 7.60 0.000 1.000 0.136 4.144 11275.770 300.000 9.820 3 - 690000 69000.00 1017.654 637.910 1655.564 7.20 0.000 NaN NaN 4.807 9232.686 300.000 10.745 3 - 700000 70000.00 943.051 590.206 1533.257 8.64 0.000 1.000 0.136 7.514 8555.850 300.000 11.180 3 - 710000 71000.00 1143.131 558.009 1701.140 6.90 0.071 0.500 0.136 3.047 10371.076 300.000 10.788 3 - 720000 72000.00 1077.650 590.985 1668.635 9.99 0.000 1.000 0.136 2.480 9776.998 300.000 13.459 3 - 730000 73000.00 1022.766 747.229 1769.995 9.29 0.143 0.500 0.148 9.380 9279.065 300.000 12.501 3 - 740000 74000.00 1189.576 734.142 1923.718 8.38 0.000 1.000 0.205 2.327 10792.450 300.000 10.384 3 - 750000 75000.00 826.962 585.326 1412.288 10.74 0.000 NaN NaN 5.900 7502.631 300.000 14.225 3 - 760000 76000.00 996.276 623.728 1620.004 7.05 0.000 1.000 0.235 6.442 9038.729 300.000 10.065 3 - 770000 77000.00 1265.290 524.704 1789.993 8.51 0.000 NaN NaN 5.962 11479.362 300.000 11.371 3 - 780000 78000.00 1045.294 801.073 1846.367 7.13 0.000 NaN NaN 5.031 9483.448 300.000 11.718 3 - 790000 79000.00 1105.714 347.451 1453.165 9.95 0.071 0.750 0.148 3.031 10031.608 300.000 12.648 3 - 800000 80000.00 999.423 630.250 1629.673 8.03 0.071 0.750 0.205 4.430 9067.279 300.000 10.987 3 - 810000 81000.00 1043.866 501.162 1545.028 10.66 0.000 NaN NaN 4.614 9470.488 300.000 14.740 3 - 820000 82000.00 874.854 658.260 1533.114 8.10 0.000 1.000 0.136 4.272 7937.131 300.000 11.796 3 - 830000 83000.00 943.228 556.637 1499.866 5.76 0.000 1.000 0.136 4.204 8557.456 300.000 10.092 3 - 840000 84000.00 987.422 625.272 1612.694 4.89 0.071 0.750 0.170 4.869 8958.399 300.000 8.134 3 - 850000 85000.00 1062.357 520.773 1583.130 6.17 0.143 0.333 0.136 2.709 9638.252 300.000 9.989 3 - 860000 86000.00 1057.163 492.026 1549.189 6.87 0.000 NaN NaN 5.502 9591.127 300.000 9.646 3 - 870000 87000.00 1229.625 634.278 1863.902 9.98 0.000 1.000 0.136 6.731 11155.793 300.000 13.001 3 - 880000 88000.00 1022.932 629.408 1652.340 7.73 0.000 1.000 0.159 6.689 9280.563 300.000 10.264 3 - 890000 89000.00 1072.671 651.115 1723.785 4.82 0.071 0.500 0.159 4.890 9731.824 300.000 9.353 3 - 900000 90000.00 1195.155 563.958 1759.114 9.57 0.000 NaN NaN 4.556 10843.067 300.000 11.760 3 - 910000 91000.00 1044.352 686.629 1730.982 5.62 0.000 NaN NaN 3.165 9474.902 300.000 10.110 3 - 920000 92000.00 1145.155 500.203 1645.358 7.16 0.000 1.000 0.375 5.105 10389.439 300.000 8.778 3 - 930000 93000.00 985.587 518.992 1504.579 10.01 0.000 1.000 0.227 3.605 8941.755 300.000 13.346 3 - 940000 94000.00 1135.194 630.111 1765.305 4.69 0.071 0.750 0.364 2.687 10299.066 300.000 8.222 3 - 950000 95000.00 996.727 540.842 1537.569 6.90 0.000 1.000 0.273 3.775 9042.819 300.000 8.903 3 - 960000 96000.00 857.928 421.032 1278.960 8.72 0.143 0.500 0.170 5.562 7783.564 300.000 10.687 3 - 970000 97000.00 1326.622 398.538 1725.160 5.54 0.071 0.800 0.155 2.661 12035.800 300.000 9.684 3 - 980000 98000.00 1160.609 392.708 1553.317 4.68 0.000 NaN NaN 4.481 10529.643 300.000 9.244 3 - 990000 99000.00 1070.187 501.794 1571.981 8.13 0.071 0.500 0.136 4.350 9709.292 300.000 10.785 3 - 1000000 100000.00 1180.753 444.648 1625.400 6.89 0.071 0.000 0.136 4.525 10712.397 300.000 10.658 3 + 0 0.00 30.203 662.810 693.012 0.00 1.000 0.000 0.308 8.660 274.015 300.000 7.001 3 + 10000 100.00 419.182 273.600 692.781 6.85 0.071 0.000 0.136 0.245 3803.034 300.000 9.345 3 + 20000 200.00 369.276 323.639 692.916 8.88 0.000 NaN NaN 0.305 3350.266 300.000 12.298 3 + 30000 300.00 406.250 287.606 693.856 6.13 0.000 1.000 0.136 0.334 3685.713 300.000 9.268 3 + 40000 400.00 514.403 180.422 694.824 9.20 0.071 0.750 0.193 0.224 4666.927 300.000 12.112 3 + 50000 500.00 486.014 209.494 695.508 5.60 0.000 NaN NaN 0.269 4409.371 300.000 9.661 3 + 60000 600.00 462.073 233.290 695.363 7.60 0.071 0.000 0.182 0.325 4192.163 300.000 9.735 3 + 70000 700.00 444.218 251.080 695.297 9.52 0.071 0.500 0.136 0.216 4030.172 300.000 12.508 3 + 80000 800.00 453.777 242.346 696.123 8.20 0.071 0.500 0.136 0.459 4116.901 300.000 12.836 3 + 90000 900.00 399.503 296.632 696.135 8.98 0.000 NaN NaN 0.293 3624.501 300.000 12.296 3 + 100000 1000.00 477.362 217.188 694.550 9.01 0.000 1.000 0.205 0.261 4330.873 300.000 11.778 3 + 110000 1100.00 492.695 201.844 694.539 7.85 0.000 1.000 0.193 0.483 4469.988 300.000 11.131 3 + 120000 1200.00 436.975 257.403 694.379 8.00 0.071 0.750 0.159 0.266 3964.465 300.000 11.320 3 + 130000 1300.00 399.192 293.896 693.087 8.31 0.071 0.500 0.205 0.476 3621.673 300.000 11.563 3 + 140000 1400.00 465.628 226.845 692.473 4.76 0.000 1.000 0.152 0.353 4224.416 300.000 9.240 3 + 150000 1500.00 412.978 279.385 692.363 9.44 0.000 1.000 0.136 0.268 3746.748 300.000 12.898 3 + 160000 1600.00 478.028 214.405 692.433 4.33 0.000 NaN NaN 0.301 4336.916 300.000 9.396 3 + 170000 1700.00 463.201 228.903 692.104 9.02 0.000 1.000 0.167 0.129 4202.399 300.000 12.652 3 + 180000 1800.00 454.623 236.494 691.116 8.62 0.071 0.500 0.159 0.261 4124.571 300.000 12.106 3 + 190000 1900.00 441.273 248.795 690.068 5.55 0.000 1.000 0.136 0.302 4003.459 300.000 9.680 3 + 200000 2000.00 446.097 243.935 690.032 6.55 0.000 1.000 0.205 0.270 4047.225 300.000 9.935 3 + 210000 2100.00 429.418 260.128 689.546 6.80 0.000 1.000 0.227 0.205 3895.904 300.000 10.414 3 + 220000 2200.00 416.664 272.919 689.582 8.51 0.000 1.000 0.182 0.167 3780.188 300.000 10.754 3 + 230000 2300.00 457.262 233.329 690.591 6.58 0.000 1.000 0.152 0.560 4148.518 300.000 11.455 3 + 240000 2400.00 436.021 252.038 688.059 6.00 0.000 1.000 0.227 0.165 3955.812 300.000 9.735 3 + 250000 2500.00 507.873 180.468 688.342 6.78 0.071 0.667 0.152 0.166 4607.688 300.000 11.013 3 + 260000 2600.00 406.791 281.932 688.723 8.06 0.071 0.500 0.136 0.235 3690.622 300.000 12.572 3 + 270000 2700.00 446.930 241.908 688.838 9.58 0.000 NaN NaN 0.285 4054.780 300.000 12.967 3 + 280000 2800.00 438.691 249.185 687.876 7.01 0.000 NaN NaN 0.399 3980.030 300.000 10.057 3 + 290000 2900.00 419.230 268.119 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3749.633 300.000 9.687 3 + 400000 4000.00 443.517 251.705 695.222 7.61 0.143 0.500 0.148 0.329 4023.817 300.000 9.464 3 + 410000 4100.00 501.905 193.420 695.325 10.27 0.000 NaN NaN 0.177 4553.542 300.000 13.459 3 + 420000 4200.00 484.630 210.266 694.896 8.58 0.071 0.000 0.227 0.306 4396.817 300.000 10.340 3 + 430000 4300.00 443.156 251.580 694.736 10.32 0.071 0.000 0.136 0.184 4020.542 300.000 14.327 3 + 440000 4400.00 509.348 185.668 695.016 7.82 0.000 1.000 0.136 0.318 4621.067 300.000 11.608 3 + 450000 4500.00 496.115 198.941 695.056 10.42 0.000 1.000 0.136 0.273 4501.016 300.000 13.551 3 + 460000 4600.00 377.920 316.423 694.343 7.99 0.143 0.000 0.159 0.308 3428.687 300.000 11.431 3 + 470000 4700.00 415.577 278.391 693.967 7.59 0.000 NaN NaN 0.182 3770.326 300.000 11.364 3 + 480000 4800.00 461.346 232.823 694.169 9.53 0.000 1.000 0.182 0.268 4185.571 300.000 12.341 3 + 490000 4900.00 467.469 229.079 696.548 8.91 0.071 0.000 0.136 0.391 4241.116 300.000 11.148 3 + 500000 5000.00 424.428 272.142 696.570 8.27 0.000 1.000 0.173 0.286 3850.633 300.000 11.701 3 + 510000 5100.00 466.424 230.149 696.572 6.96 0.071 0.000 0.136 0.281 4231.638 300.000 11.344 3 + 520000 5200.00 415.630 281.126 696.756 8.90 0.071 0.750 0.148 0.217 3770.811 300.000 12.344 3 + 530000 5300.00 491.157 203.907 695.065 6.71 0.000 1.000 0.205 0.277 4456.033 300.000 9.183 3 + 540000 5400.00 454.668 239.140 693.808 4.53 0.071 0.500 0.205 0.379 4124.981 300.000 7.991 3 + 550000 5500.00 466.799 227.158 693.957 10.32 0.000 1.000 0.159 0.585 4235.042 300.000 13.436 3 + 560000 5600.00 376.014 318.462 694.477 8.38 0.214 0.000 0.182 0.219 3411.396 300.000 10.996 3 + 570000 5700.00 404.896 289.235 694.130 6.87 0.000 1.000 0.136 0.268 3673.425 300.000 11.245 3 + 580000 5800.00 416.455 277.592 694.047 9.16 0.000 1.000 0.182 0.404 3778.295 300.000 12.373 3 + 590000 5900.00 413.149 281.398 694.547 8.40 0.071 0.500 0.273 0.234 3748.301 300.000 11.025 3 + 600000 6000.00 487.786 204.762 692.549 10.06 0.000 1.000 0.136 0.249 4425.451 300.000 12.806 3 + 610000 6100.00 401.013 291.871 692.885 9.94 0.000 NaN NaN 0.421 3638.200 300.000 12.025 3 + 620000 6200.00 486.300 206.736 693.037 7.77 0.000 NaN NaN 0.587 4411.968 300.000 11.412 3 + 630000 6300.00 421.860 270.670 692.531 9.68 0.071 0.000 0.136 0.343 3827.334 300.000 11.821 3 + 640000 6400.00 438.967 253.476 692.443 7.36 0.071 0.500 0.205 0.373 3982.536 300.000 10.289 3 + 650000 6500.00 440.800 251.746 692.546 10.02 0.000 1.000 0.136 0.196 3999.162 300.000 13.302 3 + 660000 6600.00 455.134 237.623 692.758 8.13 0.000 1.000 0.239 0.350 4129.213 300.000 10.232 3 + 670000 6700.00 517.859 174.944 692.803 7.83 0.071 0.000 0.136 0.680 4698.284 300.000 12.164 3 + 680000 6800.00 385.634 306.275 691.909 10.35 0.000 1.000 0.136 0.452 3498.673 300.000 12.818 3 + 690000 6900.00 463.244 229.896 693.140 6.70 0.143 0.600 0.227 0.218 4202.789 300.000 10.925 3 + 700000 7000.00 490.093 202.995 693.088 8.33 0.000 NaN NaN 0.109 4446.375 300.000 11.077 3 + 710000 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0.232 3539.956 300.000 9.626 3 + 820000 8200.00 459.114 244.685 703.799 8.78 0.000 1.000 0.136 0.443 4165.318 300.000 11.712 3 + 830000 8300.00 420.987 283.377 704.364 7.72 0.000 NaN NaN 0.277 3819.409 300.000 11.871 3 + 840000 8400.00 432.218 274.532 706.749 9.45 0.071 0.500 0.136 0.321 3921.303 300.000 12.478 3 + 850000 8500.00 449.660 257.274 706.934 8.26 0.000 1.000 0.182 0.306 4079.546 300.000 11.829 3 + 860000 8600.00 435.098 272.841 707.939 10.20 0.071 0.500 0.136 0.235 3947.431 300.000 13.350 3 + 870000 8700.00 506.933 201.019 707.952 7.27 0.000 1.000 0.136 0.299 4599.159 300.000 11.832 3 + 880000 8800.00 504.813 202.795 707.608 9.77 0.000 NaN NaN 0.319 4579.925 300.000 12.882 3 + 890000 8900.00 483.226 225.757 708.982 11.22 0.000 NaN NaN 0.288 4384.073 300.000 14.280 3 + 900000 9000.00 419.571 289.531 709.103 7.90 0.000 NaN NaN 0.183 3806.567 300.000 11.990 3 + 910000 9100.00 454.858 254.449 709.308 6.61 0.000 NaN NaN 0.207 4126.711 300.000 10.412 3 + 920000 9200.00 486.357 222.641 708.998 10.23 0.000 1.000 0.136 0.238 4412.483 300.000 14.154 3 + 930000 9300.00 455.046 254.024 709.070 9.42 0.000 1.000 0.136 0.193 4128.415 300.000 13.545 3 + 940000 9400.00 466.466 233.423 699.889 10.00 0.000 NaN NaN 0.223 4232.017 300.000 13.365 3 + 950000 9500.00 485.743 214.117 699.860 7.71 0.000 1.000 0.159 0.179 4406.912 300.000 12.052 3 + 960000 9600.00 441.303 259.349 700.652 10.24 0.000 NaN NaN 0.268 4003.728 300.000 13.134 3 + 970000 9700.00 498.712 202.229 700.941 7.75 0.071 0.500 0.159 0.224 4524.573 300.000 10.548 3 + 980000 9800.00 448.577 252.235 700.812 10.26 0.071 0.500 0.159 0.340 4069.722 300.000 13.205 3 + 990000 9900.00 500.579 200.488 701.066 9.08 0.071 0.000 0.136 0.188 4541.510 300.000 12.523 3 + 1000000 10000.00 501.331 199.717 701.048 8.64 0.000 1.000 0.136 0.270 4548.336 300.000 12.484 3 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat index 22c1cf7..eb33bd1 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat @@ -1,101 +1,101 @@ - 0 0.00 28.286 24.828 53.114 12.87 0.000 NaN NaN 0.708 256.624 300.000 15.552 4 - 10000 1000.00 120.223 74.678 194.900 7.83 0.000 1.000 0.227 1.742 1090.723 300.000 11.066 4 - 20000 2000.00 196.340 127.239 323.579 7.85 0.000 1.000 0.182 1.663 1781.296 300.000 9.506 4 - 30000 3000.00 850.397 259.592 1109.989 6.00 0.000 NaN NaN 4.764 7715.240 300.000 9.715 4 - 40000 4000.00 924.573 405.233 1329.806 5.89 0.000 1.000 0.227 5.900 8388.206 300.000 10.043 4 - 50000 5000.00 977.377 651.528 1628.905 7.62 0.071 0.000 0.136 6.653 8867.270 300.000 11.973 4 - 60000 6000.00 1114.115 539.402 1653.517 7.09 0.000 1.000 0.136 4.989 10107.825 300.000 10.460 4 - 70000 7000.00 969.910 380.422 1350.331 5.58 0.000 NaN NaN 5.798 8799.521 300.000 9.424 4 - 80000 8000.00 1095.870 441.304 1537.174 7.05 0.000 NaN NaN 4.211 9942.300 300.000 10.822 4 - 90000 9000.00 1096.225 589.568 1685.794 4.98 0.071 0.000 0.136 4.667 9945.522 300.000 9.446 4 - 100000 10000.00 1284.531 418.613 1703.144 6.54 0.000 NaN NaN 4.435 11653.927 300.000 10.070 4 - 110000 11000.00 1038.904 602.316 1641.220 6.41 0.000 1.000 0.227 6.289 9425.475 300.000 10.513 4 - 120000 12000.00 995.384 672.332 1667.716 8.99 0.000 1.000 0.136 5.032 9030.642 300.000 12.810 4 - 130000 13000.00 1085.340 480.959 1566.300 6.87 0.000 1.000 0.136 7.298 9846.769 300.000 10.363 4 - 140000 14000.00 1020.176 605.436 1625.612 5.93 0.071 0.500 0.250 4.021 9255.560 300.000 10.053 4 - 150000 15000.00 981.102 358.803 1339.904 6.69 0.071 0.750 0.216 2.182 8901.062 300.000 10.117 4 - 160000 16000.00 1127.339 619.954 1747.293 9.44 0.000 NaN NaN 2.673 10227.798 300.000 12.431 4 - 170000 17000.00 1104.139 660.082 1764.222 7.54 0.000 1.000 0.136 3.511 10017.321 300.000 9.979 4 - 180000 18000.00 1009.603 511.532 1521.135 9.04 0.000 1.000 0.136 2.962 9159.641 300.000 11.176 4 - 190000 19000.00 1259.837 509.980 1769.816 6.87 0.000 NaN NaN 6.032 11429.891 300.000 11.003 4 - 200000 20000.00 1106.003 481.077 1587.080 8.59 0.000 NaN NaN 4.795 10034.235 300.000 11.441 4 - 210000 21000.00 1133.664 586.182 1719.846 7.17 0.000 1.000 0.136 2.677 10285.187 300.000 9.194 4 - 220000 22000.00 1190.251 590.282 1780.533 7.51 0.000 1.000 0.212 6.797 10798.569 300.000 9.313 4 - 230000 23000.00 946.102 748.143 1694.245 6.67 0.000 1.000 0.136 3.066 8583.529 300.000 10.138 4 - 240000 24000.00 939.493 660.460 1599.954 6.18 0.143 0.600 0.155 4.518 8523.568 300.000 9.721 4 - 250000 25000.00 1039.050 567.439 1606.489 7.38 0.000 1.000 0.358 5.274 9426.797 300.000 8.330 4 - 260000 26000.00 1190.680 697.239 1887.918 5.18 0.000 1.000 0.182 3.184 10802.460 300.000 9.513 4 - 270000 27000.00 1185.186 701.106 1886.293 6.21 0.000 NaN NaN 6.863 10752.622 300.000 9.182 4 - 280000 28000.00 1070.658 612.655 1683.314 7.05 0.071 0.800 0.282 3.473 9713.564 300.000 9.076 4 - 290000 29000.00 1365.729 525.445 1891.174 4.62 0.071 0.750 0.170 6.930 12390.598 300.000 9.197 4 - 300000 30000.00 1126.714 650.607 1777.321 11.73 0.000 NaN NaN 3.306 10222.132 300.000 14.336 4 - 310000 31000.00 1375.166 584.115 1959.281 4.92 0.071 0.750 0.250 4.756 12476.219 300.000 9.439 4 - 320000 32000.00 1066.202 648.460 1714.661 9.15 0.000 NaN NaN 1.022 9673.133 300.000 13.239 4 - 330000 33000.00 1002.195 597.785 1599.980 6.93 0.071 0.500 0.159 4.351 9092.433 300.000 9.750 4 - 340000 34000.00 1003.091 646.428 1649.518 7.92 0.000 1.000 0.136 4.449 9100.555 300.000 11.095 4 - 350000 35000.00 1219.164 590.163 1809.327 6.38 0.071 0.875 0.386 3.536 11060.884 300.000 8.470 4 - 360000 36000.00 1368.662 741.887 2110.549 6.68 0.143 0.714 0.208 2.474 12417.213 300.000 9.593 4 - 370000 37000.00 1173.605 468.624 1642.230 6.42 0.000 1.000 0.152 5.635 10647.555 300.000 9.616 4 - 380000 38000.00 1190.602 530.967 1721.569 6.02 0.000 1.000 0.182 3.554 10801.752 300.000 10.380 4 - 390000 39000.00 1007.009 688.918 1695.927 5.01 0.000 1.000 0.182 6.783 9136.102 300.000 8.779 4 - 400000 40000.00 1316.141 574.624 1890.765 6.20 0.071 0.000 0.136 6.038 11940.710 300.000 9.794 4 - 410000 41000.00 1043.409 690.012 1733.421 4.78 0.000 1.000 0.155 0.434 9466.345 300.000 8.306 4 - 420000 42000.00 1080.275 565.904 1646.179 6.62 0.000 1.000 0.136 5.455 9800.809 300.000 10.332 4 - 430000 43000.00 859.276 615.777 1475.053 8.61 0.071 0.000 0.182 2.656 7795.796 300.000 10.499 4 - 440000 44000.00 1041.184 601.013 1642.197 4.99 0.071 0.800 0.173 5.108 9446.163 300.000 8.062 4 - 450000 45000.00 1035.442 404.272 1439.714 8.80 0.143 0.500 0.136 5.657 9394.068 300.000 11.531 4 - 460000 46000.00 1158.817 564.067 1722.884 10.50 0.000 NaN NaN 2.539 10513.389 300.000 13.712 4 - 470000 47000.00 1149.813 553.863 1703.677 9.65 0.000 1.000 0.227 4.956 10431.701 300.000 12.579 4 - 480000 48000.00 1059.523 559.856 1619.379 7.94 0.143 0.500 0.136 5.427 9612.537 300.000 10.943 4 - 490000 49000.00 1075.051 641.663 1716.714 10.05 0.000 NaN NaN 4.221 9753.422 300.000 13.173 4 - 500000 50000.00 1100.214 686.921 1787.135 7.81 0.000 1.000 0.182 7.610 9981.711 300.000 11.765 4 - 510000 51000.00 1112.859 534.542 1647.400 10.46 0.000 1.000 0.136 7.430 10096.428 300.000 14.343 4 - 520000 52000.00 1308.773 550.584 1859.357 5.38 0.000 1.000 0.182 2.525 11873.863 300.000 9.465 4 - 530000 53000.00 1065.501 551.300 1616.802 6.96 0.000 NaN NaN 2.795 9666.779 300.000 11.405 4 - 540000 54000.00 1086.936 500.293 1587.229 8.03 0.000 NaN NaN 3.517 9861.247 300.000 10.985 4 - 550000 55000.00 1084.869 656.789 1741.658 5.18 0.143 0.000 0.136 0.269 9842.492 300.000 9.438 4 - 560000 56000.00 1181.721 544.591 1726.312 9.07 0.143 0.600 0.164 2.670 10721.179 300.000 11.632 4 - 570000 57000.00 980.592 567.762 1548.354 5.58 0.000 1.000 0.152 3.340 8896.438 300.000 9.626 4 - 580000 58000.00 1106.107 568.309 1674.416 4.47 0.071 0.750 0.193 5.021 10035.175 300.000 8.290 4 - 590000 59000.00 1175.630 561.991 1737.621 7.04 0.000 NaN NaN 3.698 10665.926 300.000 11.161 4 - 600000 60000.00 1326.979 718.663 2045.642 4.37 0.143 0.600 0.200 7.122 12039.038 300.000 8.118 4 - 610000 61000.00 977.571 609.502 1587.073 8.37 0.000 1.000 0.136 4.866 8869.026 300.000 12.853 4 - 620000 62000.00 1154.733 641.153 1795.886 8.47 0.071 0.667 0.136 5.594 10476.337 300.000 11.953 4 - 630000 63000.00 1075.440 564.655 1640.095 10.63 0.000 NaN NaN 5.486 9756.947 300.000 14.663 4 - 640000 64000.00 1200.901 589.225 1790.126 7.92 0.000 1.000 0.364 5.689 10895.196 300.000 10.113 4 - 650000 65000.00 947.167 608.823 1555.990 8.63 0.071 0.750 0.193 3.696 8593.190 300.000 10.373 4 - 660000 66000.00 1060.431 535.722 1596.153 5.69 0.000 1.000 0.182 3.412 9620.777 300.000 8.300 4 - 670000 67000.00 971.709 588.655 1560.365 6.08 0.071 0.800 0.173 4.536 8815.848 300.000 10.428 4 - 680000 68000.00 884.353 674.292 1558.646 5.53 0.000 NaN NaN 3.261 8023.311 300.000 9.336 4 - 690000 69000.00 920.872 572.099 1492.971 9.52 0.000 NaN NaN 2.548 8354.630 300.000 12.861 4 - 700000 70000.00 976.446 653.899 1630.346 7.29 0.000 1.000 0.136 5.537 8858.826 300.000 10.877 4 - 710000 71000.00 1047.079 644.941 1692.021 5.48 0.143 0.778 0.263 4.887 9499.644 300.000 8.523 4 - 720000 72000.00 1037.857 456.335 1494.192 6.72 0.071 0.833 0.174 3.714 9415.976 300.000 10.154 4 - 730000 73000.00 1102.554 557.315 1659.869 11.69 0.000 1.000 0.136 3.727 10002.935 300.000 14.596 4 - 740000 74000.00 1135.806 614.643 1750.449 5.86 0.000 1.000 0.182 2.463 10304.619 300.000 9.853 4 - 750000 75000.00 1028.179 557.304 1585.483 8.45 0.000 1.000 0.136 0.289 9328.173 300.000 12.565 4 - 760000 76000.00 1198.740 473.383 1672.122 10.07 0.000 NaN NaN 3.720 10875.585 300.000 14.260 4 - 770000 77000.00 1037.278 459.904 1497.182 5.80 0.000 NaN NaN 2.524 9410.722 300.000 9.084 4 - 780000 78000.00 986.483 534.677 1521.160 6.25 0.071 0.500 0.182 3.678 8949.885 300.000 8.813 4 - 790000 79000.00 1058.231 566.662 1624.893 8.05 0.071 0.500 0.182 3.825 9600.819 300.000 9.916 4 - 800000 80000.00 1284.916 554.900 1839.816 4.34 0.143 0.600 0.355 3.488 11657.421 300.000 7.557 4 - 810000 81000.00 1197.958 446.899 1644.857 7.21 0.000 1.000 0.280 2.507 10868.494 300.000 11.356 4 - 820000 82000.00 1040.057 568.668 1608.725 5.65 0.000 NaN NaN 2.419 9435.930 300.000 9.104 4 - 830000 83000.00 1044.018 625.000 1669.018 7.89 0.000 1.000 0.152 6.111 9471.870 300.000 11.843 4 - 840000 84000.00 1330.319 494.603 1824.922 7.90 0.071 0.500 0.159 6.930 12069.341 300.000 10.851 4 - 850000 85000.00 1084.833 575.423 1660.255 8.98 0.000 1.000 0.136 2.375 9842.164 300.000 12.005 4 - 860000 86000.00 1162.172 463.631 1625.803 8.68 0.000 1.000 0.227 2.312 10543.823 300.000 10.954 4 - 870000 87000.00 1263.650 565.564 1829.214 6.68 0.000 1.000 0.455 5.410 11464.481 300.000 9.010 4 - 880000 88000.00 1104.963 562.956 1667.919 7.44 0.000 1.000 0.205 5.138 10024.792 300.000 10.479 4 - 890000 89000.00 1000.851 445.050 1445.901 6.14 0.000 1.000 0.197 2.913 9080.236 300.000 10.121 4 - 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100000.00 1078.119 518.414 1596.533 8.85 0.000 1.000 0.136 4.663 9781.251 300.000 12.102 4 + 0 0.00 27.886 662.810 690.695 0.00 1.000 0.000 0.308 8.660 252.992 300.000 7.001 4 + 10000 100.00 460.806 229.987 690.793 7.67 0.071 0.667 0.197 0.397 4180.670 300.000 11.455 4 + 20000 200.00 441.283 248.751 690.033 8.85 0.000 1.000 0.159 0.442 4003.545 300.000 11.275 4 + 30000 300.00 461.730 228.201 689.931 7.94 0.071 0.667 0.167 0.171 4189.057 300.000 11.499 4 + 40000 400.00 415.771 273.713 689.483 6.00 0.000 1.000 0.136 0.248 3772.086 300.000 9.109 4 + 50000 500.00 461.610 228.739 690.349 7.33 0.143 0.000 0.136 0.430 4187.968 300.000 9.759 4 + 60000 600.00 448.093 242.424 690.516 7.54 0.143 0.000 0.182 0.327 4065.327 300.000 11.237 4 + 70000 700.00 461.797 227.760 689.557 8.37 0.000 1.000 0.318 0.322 4189.658 300.000 10.521 4 + 80000 800.00 439.784 249.944 689.728 7.20 0.071 0.833 0.189 0.308 3989.946 300.000 9.640 4 + 90000 900.00 424.716 263.376 688.093 10.56 0.000 NaN NaN 0.455 3853.247 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0.236 4074.907 300.000 10.603 4 + 840000 8400.00 497.259 221.419 718.678 7.81 0.000 1.000 0.159 0.497 4511.391 300.000 11.121 4 + 850000 8500.00 520.169 198.399 718.569 8.58 0.000 1.000 0.136 0.254 4719.244 300.000 10.583 4 + 860000 8600.00 415.093 303.045 718.138 8.52 0.000 1.000 0.159 0.139 3765.938 300.000 11.297 4 + 870000 8700.00 463.983 253.988 717.971 7.12 0.000 NaN NaN 0.283 4209.492 300.000 11.148 4 + 880000 8800.00 463.995 253.883 717.878 7.20 0.000 NaN NaN 0.248 4209.604 300.000 10.385 4 + 890000 8900.00 450.827 267.359 718.186 9.16 0.000 1.000 0.182 0.313 4090.131 300.000 13.147 4 + 900000 9000.00 467.397 250.945 718.342 6.10 0.000 1.000 0.227 0.232 4240.465 300.000 8.604 4 + 910000 9100.00 472.326 246.106 718.431 9.33 0.071 0.000 0.136 0.199 4285.181 300.000 12.224 4 + 920000 9200.00 461.030 257.969 719.000 8.77 0.000 1.000 0.273 0.353 4182.706 300.000 12.093 4 + 930000 9300.00 447.631 272.204 719.835 5.76 0.071 0.500 0.182 0.301 4061.143 300.000 9.429 4 + 940000 9400.00 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920000 92000.00 1127.878 414.159 1542.037 6.63 0.071 0.833 0.242 4.300 10232.693 300.000 10.117 5 - 930000 93000.00 1043.123 559.019 1602.142 9.69 0.000 NaN NaN 4.375 9463.746 300.000 12.761 5 - 940000 94000.00 1059.591 400.800 1460.391 7.61 0.000 1.000 0.318 2.688 9613.160 300.000 9.970 5 - 950000 95000.00 986.469 573.220 1559.690 6.93 0.071 0.500 0.136 3.984 8949.759 300.000 9.244 5 - 960000 96000.00 970.561 487.231 1457.793 10.12 0.000 1.000 0.136 3.743 8805.435 300.000 13.528 5 - 970000 97000.00 952.007 578.827 1530.833 6.48 0.071 0.500 0.136 1.843 8637.097 300.000 10.206 5 - 980000 98000.00 1046.992 512.262 1559.254 8.77 0.000 1.000 0.227 4.171 9498.850 300.000 12.022 5 - 990000 99000.00 1102.359 453.342 1555.702 7.67 0.071 0.500 0.159 2.768 10001.174 300.000 9.775 5 - 1000000 100000.00 1093.841 523.571 1617.412 8.16 0.000 1.000 0.159 0.561 9923.893 300.000 10.978 5 + 0 0.00 34.712 662.810 697.522 0.00 1.000 0.000 0.308 8.660 314.929 300.000 7.001 5 + 10000 100.00 412.596 283.560 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120000 1200.00 460.715 239.291 700.006 7.51 0.000 NaN NaN 0.137 4179.846 300.000 10.194 5 + 130000 1300.00 461.847 238.267 700.114 7.80 0.071 0.500 0.136 0.335 4190.112 300.000 11.336 5 + 140000 1400.00 473.385 226.931 700.316 5.84 0.000 NaN NaN 0.173 4294.793 300.000 9.699 5 + 150000 1500.00 412.636 292.668 705.304 7.53 0.071 0.500 0.136 0.261 3743.643 300.000 8.669 5 + 160000 1600.00 431.624 273.588 705.212 8.08 0.000 NaN NaN 0.203 3915.917 300.000 11.961 5 + 170000 1700.00 451.332 252.332 703.664 7.31 0.143 0.000 0.159 0.271 4094.717 300.000 11.049 5 + 180000 1800.00 441.262 260.365 701.627 9.62 0.000 1.000 0.136 0.250 4003.353 300.000 12.508 5 + 190000 1900.00 488.342 212.773 701.114 5.66 0.000 1.000 0.212 0.240 4430.488 300.000 9.152 5 + 200000 2000.00 390.200 310.812 701.012 8.63 0.000 1.000 0.170 0.354 3540.094 300.000 11.662 5 + 210000 2100.00 491.502 209.573 701.075 5.67 0.000 1.000 0.136 0.295 4459.161 300.000 10.496 5 + 220000 2200.00 395.593 305.508 701.102 4.81 0.000 1.000 0.152 0.264 3589.025 300.000 7.891 5 + 230000 2300.00 473.037 228.956 701.993 7.53 0.000 NaN NaN 0.311 4291.639 300.000 10.243 5 + 240000 2400.00 493.077 208.390 701.467 6.80 0.071 0.750 0.148 0.315 4473.447 300.000 10.166 5 + 250000 2500.00 406.782 293.088 699.869 5.97 0.000 NaN NaN 0.292 3690.534 300.000 9.953 5 + 260000 2600.00 472.215 227.729 699.944 5.47 0.000 NaN NaN 0.162 4284.181 300.000 10.143 5 + 270000 2700.00 484.195 215.270 699.465 5.86 0.000 NaN NaN 0.144 4392.867 300.000 10.031 5 + 280000 2800.00 448.136 252.797 700.934 8.72 0.143 0.500 0.159 0.288 4065.723 300.000 10.670 5 + 290000 2900.00 428.989 271.622 700.611 7.36 0.000 1.000 0.258 0.347 3892.009 300.000 9.879 5 + 300000 3000.00 427.293 268.217 695.510 10.11 0.000 NaN NaN 0.276 3876.627 300.000 14.060 5 + 310000 3100.00 485.316 210.390 695.707 7.14 0.000 1.000 0.136 0.406 4403.041 300.000 11.195 5 + 320000 3200.00 464.827 231.376 696.204 8.49 0.000 1.000 0.136 0.255 4217.153 300.000 11.377 5 + 330000 3300.00 392.176 305.762 697.938 8.66 0.000 1.000 0.136 0.264 3558.021 300.000 12.204 5 + 340000 3400.00 418.491 279.515 698.006 6.30 0.071 0.000 0.136 0.156 3796.768 300.000 9.494 5 + 350000 3500.00 476.620 221.823 698.443 8.58 0.000 1.000 0.182 0.311 4324.145 300.000 11.477 5 + 360000 3600.00 465.183 234.630 699.813 6.75 0.000 NaN NaN 0.167 4220.377 300.000 10.007 5 + 370000 3700.00 483.195 217.818 701.013 6.34 0.000 1.000 0.182 0.331 4383.794 300.000 10.479 5 + 380000 3800.00 428.818 272.703 701.521 5.36 0.071 0.500 0.159 0.207 3890.456 300.000 8.419 5 + 390000 3900.00 518.455 182.172 700.626 6.05 0.071 0.750 0.170 0.153 4703.690 300.000 10.795 5 + 400000 4000.00 370.765 328.746 699.511 5.62 0.000 NaN NaN 0.235 3363.770 300.000 10.239 5 + 410000 4100.00 479.719 219.499 699.218 7.29 0.143 0.500 0.227 0.392 4352.263 300.000 10.255 5 + 420000 4200.00 481.183 217.853 699.036 6.11 0.071 0.857 0.214 0.233 4365.544 300.000 9.030 5 + 430000 4300.00 400.863 298.868 699.732 8.06 0.000 NaN NaN 0.139 3636.840 300.000 12.647 5 + 440000 4400.00 443.608 252.770 696.378 6.18 0.000 1.000 0.250 0.383 4024.639 300.000 9.789 5 + 450000 4500.00 466.000 230.369 696.368 8.29 0.000 NaN NaN 0.158 4227.791 300.000 11.574 5 + 460000 4600.00 503.105 193.378 696.482 7.87 0.000 1.000 0.182 0.440 4564.428 300.000 9.560 5 + 470000 4700.00 384.818 311.973 696.790 7.15 0.000 1.000 0.136 0.329 3491.263 300.000 11.099 5 + 480000 4800.00 421.907 272.967 694.874 7.47 0.000 1.000 0.159 0.562 3827.760 300.000 9.648 5 + 490000 4900.00 456.981 237.572 694.554 7.10 0.000 NaN NaN 0.297 4145.971 300.000 10.134 5 + 500000 5000.00 421.929 272.163 694.092 6.41 0.143 0.333 0.182 0.202 3827.954 300.000 10.342 5 + 510000 5100.00 441.761 252.316 694.076 9.46 0.000 NaN NaN 0.574 4007.880 300.000 11.999 5 + 520000 5200.00 481.417 212.768 694.186 4.74 0.071 0.000 0.136 0.293 4367.665 300.000 9.042 5 + 530000 5300.00 433.723 260.375 694.098 6.99 0.071 0.000 0.182 0.205 3934.958 300.000 10.424 5 + 540000 5400.00 443.777 247.942 691.719 7.19 0.000 NaN NaN 0.136 4026.171 300.000 11.420 5 + 550000 5500.00 445.179 246.809 691.988 6.21 0.000 1.000 0.182 0.364 4038.896 300.000 10.277 5 + 560000 5600.00 468.307 223.834 692.141 9.55 0.143 0.333 0.182 0.641 4248.721 300.000 10.970 5 + 570000 5700.00 450.082 241.778 691.860 8.67 0.071 0.500 0.136 0.120 4083.381 300.000 11.911 5 + 580000 5800.00 462.507 229.014 691.522 5.64 0.000 NaN NaN 0.325 4196.105 300.000 10.211 5 + 590000 5900.00 397.645 293.576 691.222 6.79 0.000 NaN NaN 0.162 3607.644 300.000 11.506 5 + 600000 6000.00 426.583 264.066 690.649 7.16 0.000 NaN NaN 0.347 3870.179 300.000 11.624 5 + 610000 6100.00 406.713 283.265 689.978 5.77 0.000 NaN NaN 0.543 3689.909 300.000 9.642 5 + 620000 6200.00 478.703 212.222 690.925 7.88 0.000 NaN NaN 0.270 4343.039 300.000 10.988 5 + 630000 6300.00 429.081 262.032 691.113 5.28 0.071 0.500 0.205 0.494 3892.847 300.000 9.253 5 + 640000 6400.00 479.388 210.444 689.832 7.67 0.000 1.000 0.409 0.573 4349.253 300.000 10.087 5 + 650000 6500.00 492.082 197.438 689.519 9.01 0.000 1.000 0.136 0.374 4464.419 300.000 12.872 5 + 660000 6600.00 464.339 226.540 690.879 5.24 0.000 NaN NaN 0.302 4212.719 300.000 9.301 5 + 670000 6700.00 392.167 299.380 691.547 6.39 0.000 1.000 0.159 0.275 3557.942 300.000 10.852 5 + 680000 6800.00 415.565 275.360 690.925 6.28 0.000 1.000 0.182 0.288 3770.223 300.000 10.844 5 + 690000 6900.00 444.632 246.743 691.375 5.34 0.000 1.000 0.409 0.344 4033.932 300.000 8.914 5 + 700000 7000.00 459.596 230.904 690.500 8.88 0.000 1.000 0.136 0.254 4169.693 300.000 12.777 5 + 710000 7100.00 414.466 275.365 689.831 7.03 0.000 1.000 0.209 0.547 3760.251 300.000 8.504 5 + 720000 7200.00 440.842 248.829 689.671 7.76 0.143 0.333 0.182 0.195 3999.542 300.000 11.062 5 + 730000 7300.00 403.203 286.279 689.482 8.81 0.000 1.000 0.167 0.355 3658.068 300.000 11.806 5 + 740000 7400.00 437.846 251.675 689.521 6.45 0.000 NaN NaN 0.176 3972.367 300.000 10.790 5 + 750000 7500.00 475.942 213.863 689.805 10.73 0.000 1.000 0.159 0.337 4317.994 300.000 14.583 5 + 760000 7600.00 376.881 314.367 691.248 7.85 0.000 NaN NaN 0.280 3419.260 300.000 10.012 5 + 770000 7700.00 495.891 195.816 691.707 8.45 0.000 1.000 0.159 0.184 4498.975 300.000 12.332 5 + 780000 7800.00 428.749 263.300 692.049 8.52 0.000 1.000 0.136 0.173 3889.836 300.000 12.252 5 + 790000 7900.00 461.214 230.799 692.013 6.74 0.071 0.000 0.136 0.298 4184.371 300.000 9.853 5 + 800000 8000.00 457.058 235.443 692.501 7.86 0.071 0.500 0.159 0.312 4146.669 300.000 11.731 5 + 810000 8100.00 462.549 232.927 695.475 8.58 0.071 0.667 0.152 0.257 4196.481 300.000 11.437 5 + 820000 8200.00 484.756 210.851 695.607 6.48 0.000 1.000 0.364 0.256 4397.957 300.000 9.474 5 + 830000 8300.00 430.305 265.370 695.675 8.56 0.000 1.000 0.182 0.170 3903.946 300.000 11.675 5 + 840000 8400.00 397.253 297.984 695.237 4.79 0.000 1.000 0.182 0.238 3604.084 300.000 8.788 5 + 850000 8500.00 424.977 270.170 695.147 10.31 0.000 1.000 0.136 0.303 3855.612 300.000 13.284 5 + 860000 8600.00 457.460 237.442 694.902 7.98 0.000 1.000 0.136 0.197 4150.318 300.000 11.446 5 + 870000 8700.00 435.179 259.816 694.995 6.83 0.071 0.667 0.182 0.209 3948.169 300.000 10.851 5 + 880000 8800.00 448.112 246.659 694.772 8.34 0.000 1.000 0.136 0.357 4065.508 300.000 12.462 5 + 890000 8900.00 360.026 334.633 694.659 4.73 0.000 1.000 0.136 0.192 3266.341 300.000 9.256 5 + 900000 9000.00 471.838 223.197 695.035 9.85 0.000 NaN NaN 0.278 4280.758 300.000 12.137 5 + 910000 9100.00 483.009 212.426 695.435 6.91 0.000 NaN NaN 0.236 4382.105 300.000 11.933 5 + 920000 9200.00 481.466 214.391 695.857 5.50 0.000 1.000 0.159 0.245 4368.111 300.000 10.241 5 + 930000 9300.00 430.084 265.595 695.679 9.40 0.000 NaN NaN 0.196 3901.948 300.000 13.686 5 + 940000 9400.00 451.878 244.122 696.000 4.93 0.000 1.000 0.182 0.473 4099.673 300.000 9.161 5 + 950000 9500.00 516.922 179.059 695.981 10.88 0.000 NaN NaN 0.173 4689.782 300.000 14.240 5 + 960000 9600.00 450.306 245.328 695.634 7.80 0.000 NaN NaN 0.200 4085.408 300.000 10.973 5 + 970000 9700.00 460.860 229.465 690.325 8.90 0.071 0.500 0.136 0.207 4181.164 300.000 11.814 5 + 980000 9800.00 507.195 182.980 690.175 6.90 0.000 NaN NaN 0.434 4601.536 300.000 11.900 5 + 990000 9900.00 468.310 221.848 690.158 11.17 0.071 0.500 0.136 0.146 4248.751 300.000 14.516 5 + 1000000 10000.00 417.701 272.459 690.160 6.72 0.000 1.000 0.136 0.384 3789.596 300.000 10.685 5 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB006.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB006.stat index 8801c6d..1c01f78 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB006.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB006.stat @@ -1,101 +1,101 @@ - 0 0.00 35.724 24.828 60.552 12.87 0.000 NaN NaN 0.708 324.108 300.000 15.552 6 - 10000 1000.00 194.771 119.518 314.289 7.47 0.000 1.000 0.136 1.498 1767.061 300.000 12.117 6 - 20000 2000.00 670.329 199.483 869.812 7.19 0.143 0.500 0.193 1.959 6081.573 300.000 10.879 6 - 30000 3000.00 940.311 468.921 1409.232 8.09 0.000 1.000 0.159 4.728 8530.985 300.000 11.198 6 - 40000 4000.00 825.727 699.536 1525.264 7.10 0.071 0.500 0.136 3.035 7491.425 300.000 10.166 6 - 50000 5000.00 913.991 611.837 1525.828 6.00 0.143 0.667 0.189 7.789 8292.202 300.000 9.023 6 - 60000 6000.00 923.583 475.317 1398.900 9.23 0.071 0.500 0.182 4.235 8379.222 300.000 11.702 6 - 70000 7000.00 1037.335 660.078 1697.413 5.98 0.071 0.667 0.197 5.573 9411.237 300.000 8.810 6 - 80000 8000.00 1060.997 538.311 1599.308 10.31 0.000 NaN NaN 7.865 9625.913 300.000 13.409 6 - 90000 9000.00 1072.072 722.528 1794.599 7.35 0.143 0.333 0.152 2.282 9726.388 300.000 10.615 6 - 100000 10000.00 1187.358 676.129 1863.487 7.51 0.000 1.000 0.205 2.708 10772.327 300.000 11.133 6 - 110000 11000.00 1054.224 620.549 1674.774 9.43 0.000 1.000 0.386 7.639 9564.467 300.000 11.686 6 - 120000 12000.00 1136.169 445.192 1581.361 5.01 0.000 1.000 0.273 3.548 10307.909 300.000 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216.807 728.741 10.11 0.000 1.000 0.136 0.195 4644.532 300.000 12.517 6 + 990000 9900.00 444.477 283.616 728.093 7.73 0.071 0.833 0.167 0.197 4032.522 300.000 9.834 6 + 1000000 10000.00 472.097 256.448 728.545 5.45 0.000 NaN NaN 0.370 4283.109 300.000 10.470 6 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB007.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB007.stat index 98ebc2f..ab499eb 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB007.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB007.stat @@ -1,101 +1,101 @@ - 0 0.00 37.313 24.828 62.141 12.87 0.000 NaN NaN 0.708 338.523 300.000 15.552 7 - 10000 1000.00 146.812 51.816 198.628 9.36 0.000 1.000 0.136 2.369 1331.957 300.000 12.664 7 - 20000 2000.00 458.596 261.272 719.868 4.92 0.000 1.000 0.295 2.407 4160.615 300.000 8.026 7 - 30000 3000.00 992.707 453.712 1446.420 6.38 0.000 NaN NaN 3.700 9006.352 300.000 9.668 7 - 40000 4000.00 1270.374 540.043 1810.417 8.52 0.000 NaN NaN 5.959 11525.489 300.000 13.454 7 - 50000 5000.00 1181.515 439.339 1620.855 6.72 0.000 NaN NaN 3.241 10719.319 300.000 10.729 7 - 60000 6000.00 1121.706 521.927 1643.632 5.89 0.071 0.800 0.273 4.019 10176.693 300.000 6.702 7 - 70000 7000.00 1212.998 546.540 1759.537 7.58 0.071 0.667 0.242 9.599 11004.941 300.000 10.611 7 - 80000 8000.00 1162.547 728.916 1891.463 5.75 0.000 1.000 0.136 6.625 10547.228 300.000 10.254 7 - 90000 9000.00 1359.174 425.122 1784.296 6.32 0.214 0.625 0.193 5.534 12331.131 300.000 7.454 7 - 100000 10000.00 1404.748 631.890 2036.638 8.03 0.000 1.000 0.189 4.683 12744.599 300.000 11.730 7 - 110000 11000.00 1133.141 577.704 1710.846 7.11 0.071 0.800 0.291 2.778 10280.445 300.000 9.203 7 - 120000 12000.00 1047.042 510.543 1557.585 7.67 0.000 NaN NaN 2.383 9499.304 300.000 9.649 7 - 130000 13000.00 1090.880 824.230 1915.109 7.55 0.000 NaN NaN 5.582 9897.024 300.000 10.385 7 - 140000 14000.00 894.630 689.530 1584.160 6.92 0.000 1.000 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12.435 7 - 350000 35000.00 1026.091 430.838 1456.929 5.49 0.071 0.500 0.227 3.671 9309.227 300.000 9.188 7 - 360000 36000.00 1255.725 470.573 1726.298 8.30 0.000 1.000 0.227 8.556 11392.588 300.000 9.960 7 - 370000 37000.00 1115.162 684.458 1799.620 9.09 0.000 1.000 0.136 2.327 10117.322 300.000 11.453 7 - 380000 38000.00 945.415 698.923 1644.338 5.60 0.000 1.000 0.148 0.382 8577.296 300.000 8.401 7 - 390000 39000.00 872.345 482.426 1354.771 5.15 0.000 1.000 0.182 3.767 7914.366 300.000 8.942 7 - 400000 40000.00 1034.306 414.519 1448.825 8.36 0.071 0.500 0.136 4.275 9383.758 300.000 12.145 7 - 410000 41000.00 1183.617 490.904 1674.522 9.32 0.000 NaN NaN 3.885 10738.388 300.000 13.308 7 - 420000 42000.00 966.890 583.488 1550.379 6.94 0.000 1.000 0.136 3.913 8772.129 300.000 9.475 7 - 430000 43000.00 1060.544 661.652 1722.196 7.24 0.000 1.000 0.136 3.558 9621.802 300.000 11.232 7 - 440000 44000.00 1139.563 460.968 1600.531 5.22 0.071 0.800 0.173 4.629 10338.708 300.000 7.829 7 - 450000 45000.00 1350.569 454.057 1804.626 5.00 0.071 0.800 0.245 4.470 12253.057 300.000 8.838 7 - 460000 46000.00 1252.478 445.591 1698.069 7.32 0.000 1.000 0.182 4.385 11363.130 300.000 10.442 7 - 470000 47000.00 1242.652 446.726 1689.378 7.30 0.071 0.000 0.136 3.979 11273.984 300.000 11.470 7 - 480000 48000.00 1169.207 612.261 1781.468 6.40 0.071 0.750 0.159 8.611 10607.650 300.000 9.483 7 - 490000 49000.00 1101.961 604.812 1706.773 6.07 0.071 0.667 0.197 4.041 9997.562 300.000 9.585 7 - 500000 50000.00 1124.076 532.298 1656.374 8.14 0.143 0.333 0.152 2.215 10198.198 300.000 12.000 7 - 510000 51000.00 1240.034 560.043 1800.077 5.74 0.000 1.000 0.210 4.820 11250.231 300.000 9.393 7 - 520000 52000.00 932.975 692.513 1625.488 8.01 0.000 1.000 0.159 5.000 8464.429 300.000 10.987 7 - 530000 53000.00 1154.483 662.499 1816.982 7.27 0.000 1.000 0.136 6.372 10474.067 300.000 11.752 7 - 540000 54000.00 1104.890 469.050 1573.940 9.92 0.000 1.000 0.136 4.284 10024.136 300.000 13.250 7 - 550000 55000.00 1057.361 443.364 1500.725 8.73 0.071 0.500 0.159 2.931 9592.926 300.000 11.449 7 - 560000 56000.00 1075.460 575.113 1650.573 9.51 0.000 NaN NaN 3.453 9757.130 300.000 13.559 7 - 570000 57000.00 1068.624 675.633 1744.258 8.03 0.000 1.000 0.136 3.261 9695.112 300.000 11.409 7 - 580000 58000.00 1097.870 369.029 1466.898 9.07 0.000 1.000 0.136 3.454 9960.440 300.000 12.744 7 - 590000 59000.00 948.376 594.559 1542.935 7.92 0.000 1.000 0.273 4.098 8604.156 300.000 9.521 7 - 600000 60000.00 1075.226 683.064 1758.290 4.63 0.000 1.000 0.432 3.591 9755.003 300.000 9.155 7 - 610000 61000.00 1139.748 503.786 1643.534 6.89 0.000 NaN NaN 4.930 10340.385 300.000 10.212 7 - 620000 62000.00 977.568 466.005 1443.573 9.56 0.000 1.000 0.136 2.143 8869.005 300.000 12.159 7 - 630000 63000.00 1000.563 672.977 1673.540 10.08 0.071 0.000 0.136 6.112 9077.624 300.000 13.934 7 - 640000 64000.00 1349.674 496.061 1845.735 5.98 0.143 0.500 0.159 3.752 12244.940 300.000 10.105 7 - 650000 65000.00 1042.367 468.533 1510.900 5.41 0.000 1.000 0.288 3.356 9456.890 300.000 9.071 7 - 660000 66000.00 821.161 494.738 1315.900 6.52 0.000 1.000 0.136 3.481 7449.999 300.000 10.577 7 - 670000 67000.00 944.178 540.651 1484.829 6.70 0.000 1.000 0.250 2.820 8566.069 300.000 8.445 7 - 680000 68000.00 1231.742 532.806 1764.548 9.62 0.000 NaN NaN 5.112 11175.003 300.000 13.385 7 - 690000 69000.00 1409.935 551.966 1961.901 4.02 0.000 1.000 0.159 5.052 12791.659 300.000 8.829 7 - 700000 70000.00 1034.961 757.248 1792.210 9.67 0.000 NaN NaN 1.289 9389.703 300.000 12.825 7 - 710000 71000.00 943.511 513.066 1456.577 7.59 0.071 0.500 0.227 2.163 8560.020 300.000 11.191 7 - 720000 72000.00 1021.604 515.837 1537.441 6.59 0.000 NaN NaN 5.090 9268.523 300.000 11.238 7 - 730000 73000.00 1033.918 453.933 1487.851 4.62 0.000 1.000 0.345 3.775 9380.236 300.000 7.779 7 - 740000 74000.00 1110.657 682.858 1793.515 9.36 0.000 NaN NaN 4.617 10076.452 300.000 13.304 7 - 750000 75000.00 1030.399 543.252 1573.651 6.28 0.143 0.500 0.170 6.393 9348.309 300.000 8.864 7 - 760000 76000.00 843.705 553.989 1397.694 8.72 0.000 1.000 0.152 4.319 7654.526 300.000 12.249 7 - 770000 77000.00 1095.760 532.784 1628.544 8.52 0.000 1.000 0.352 3.708 9941.298 300.000 10.416 7 - 780000 78000.00 1179.967 537.697 1717.664 8.54 0.000 1.000 0.136 3.176 10705.269 300.000 12.564 7 - 790000 79000.00 1216.721 567.511 1784.232 7.34 0.000 NaN NaN 5.518 11038.722 300.000 11.292 7 - 800000 80000.00 956.459 532.368 1488.826 5.68 0.000 1.000 0.333 4.238 8677.487 300.000 9.295 7 - 810000 81000.00 932.535 449.945 1382.480 6.96 0.000 1.000 0.182 4.218 8460.439 300.000 10.654 7 - 820000 82000.00 1087.929 564.570 1652.499 7.15 0.000 1.000 0.258 4.307 9870.251 300.000 9.355 7 - 830000 83000.00 993.836 631.221 1625.057 8.86 0.000 1.000 0.167 4.598 9016.595 300.000 11.316 7 - 840000 84000.00 1115.389 633.615 1749.004 9.97 0.071 0.667 0.136 2.329 10119.390 300.000 13.602 7 - 850000 85000.00 1465.214 551.090 2016.304 7.88 0.071 0.667 0.152 0.752 13293.182 300.000 12.194 7 - 860000 86000.00 1003.989 556.487 1560.476 8.69 0.000 1.000 0.152 5.057 9108.710 300.000 11.652 7 - 870000 87000.00 1103.240 625.213 1728.452 10.31 0.000 1.000 0.136 2.749 10009.159 300.000 13.283 7 - 880000 88000.00 961.057 624.327 1585.384 6.61 0.000 1.000 0.258 3.160 8719.205 300.000 8.825 7 - 890000 89000.00 891.788 674.056 1565.843 7.58 0.071 0.800 0.245 4.253 8090.760 300.000 9.369 7 - 900000 90000.00 1081.040 401.393 1482.433 6.40 0.071 0.667 0.182 3.238 9807.754 300.000 8.861 7 - 910000 91000.00 1001.937 560.221 1562.158 7.51 0.000 NaN NaN 3.155 9090.093 300.000 9.671 7 - 920000 92000.00 861.017 600.335 1461.352 5.54 0.000 NaN NaN 4.157 7811.590 300.000 9.483 7 - 930000 93000.00 966.183 688.969 1655.152 5.94 0.000 1.000 0.307 5.604 8765.709 300.000 7.749 7 - 940000 94000.00 975.496 557.047 1532.543 8.73 0.000 1.000 0.136 3.976 8850.200 300.000 11.204 7 - 950000 95000.00 924.207 666.841 1591.048 9.61 0.000 NaN NaN 3.520 8384.880 300.000 12.302 7 - 960000 96000.00 1037.910 587.810 1625.720 7.24 0.143 0.714 0.169 3.170 9416.455 300.000 10.147 7 - 970000 97000.00 1199.307 469.590 1668.897 9.57 0.000 NaN NaN 5.835 10880.733 300.000 12.600 7 - 980000 98000.00 1014.361 738.072 1752.433 7.61 0.071 0.500 0.136 3.909 9202.810 300.000 9.388 7 - 990000 99000.00 1162.913 596.107 1759.021 6.14 0.000 1.000 0.182 8.051 10550.552 300.000 9.419 7 - 1000000 100000.00 1158.798 376.611 1535.409 7.74 0.000 1.000 0.136 5.323 10513.214 300.000 9.818 7 + 0 0.00 36.440 662.810 699.250 0.00 1.000 0.000 0.308 8.660 330.602 300.000 7.001 7 + 10000 100.00 379.982 319.253 699.235 6.68 0.071 0.000 0.136 0.224 3447.391 300.000 10.161 7 + 20000 200.00 473.848 224.906 698.753 9.90 0.000 NaN NaN 0.292 4298.991 300.000 13.344 7 + 30000 300.00 411.535 290.991 702.527 8.53 0.071 0.000 0.136 0.258 3733.661 300.000 11.606 7 + 40000 400.00 492.969 208.831 701.800 5.84 0.000 1.000 0.159 0.441 4472.468 300.000 9.863 7 + 50000 500.00 389.430 312.801 702.231 7.67 0.000 1.000 0.152 0.253 3533.111 300.000 11.310 7 + 60000 600.00 418.916 283.318 702.234 8.89 0.071 0.000 0.182 0.228 3800.626 300.000 12.226 7 + 70000 700.00 454.746 247.841 702.586 6.68 0.000 1.000 0.273 0.306 4125.687 300.000 8.642 7 + 80000 800.00 495.726 207.948 703.673 8.53 0.071 0.500 0.159 0.435 4497.480 300.000 11.382 7 + 90000 900.00 408.517 295.872 704.389 6.71 0.000 1.000 0.136 0.127 3706.273 300.000 10.671 7 + 100000 1000.00 465.394 239.220 704.614 6.34 0.071 0.750 0.193 0.526 4222.297 300.000 9.343 7 + 110000 1100.00 483.326 221.412 704.738 6.62 0.000 NaN NaN 0.283 4384.979 300.000 10.156 7 + 120000 1200.00 422.650 282.126 704.776 5.79 0.000 1.000 0.136 0.387 3834.495 300.000 9.946 7 + 130000 1300.00 499.728 204.209 703.936 7.13 0.143 0.000 0.159 0.189 4533.787 300.000 8.664 7 + 140000 1400.00 462.762 242.410 705.172 8.96 0.000 1.000 0.136 0.371 4198.418 300.000 12.296 7 + 150000 1500.00 445.134 259.787 704.921 5.44 0.000 1.000 0.333 0.229 4038.488 300.000 8.157 7 + 160000 1600.00 501.251 202.516 703.766 10.40 0.000 NaN NaN 0.199 4547.607 300.000 13.378 7 + 170000 1700.00 476.691 230.359 707.050 6.38 0.000 1.000 0.167 0.329 4324.784 300.000 9.839 7 + 180000 1800.00 491.485 215.849 707.334 9.24 0.000 1.000 0.136 0.344 4459.009 300.000 12.429 7 + 190000 1900.00 484.582 222.881 707.463 8.69 0.143 0.000 0.159 0.595 4396.377 300.000 12.216 7 + 200000 2000.00 455.417 253.866 709.282 5.14 0.143 0.333 0.136 0.743 4131.774 300.000 9.758 7 + 210000 2100.00 472.326 236.974 709.300 5.53 0.071 0.750 0.148 0.214 4285.185 300.000 9.350 7 + 220000 2200.00 466.170 243.093 709.263 9.55 0.000 1.000 0.159 0.314 4229.337 300.000 12.124 7 + 230000 2300.00 431.885 278.275 710.159 5.83 0.000 NaN NaN 0.202 3918.280 300.000 10.835 7 + 240000 2400.00 449.677 260.199 709.875 4.28 0.071 0.667 0.652 0.273 4079.700 300.000 7.601 7 + 250000 2500.00 478.815 232.160 710.975 9.80 0.000 NaN NaN 0.176 4344.061 300.000 13.354 7 + 260000 2600.00 423.787 286.907 710.694 6.57 0.071 0.500 0.136 0.457 3844.811 300.000 11.194 7 + 270000 2700.00 414.213 297.578 711.791 3.81 0.000 1.000 0.159 0.201 3757.952 300.000 8.693 7 + 280000 2800.00 452.546 259.252 711.798 8.47 0.143 0.333 0.136 0.250 4105.729 300.000 11.253 7 + 290000 2900.00 447.332 263.510 710.842 6.94 0.000 1.000 0.136 0.299 4058.431 300.000 9.896 7 + 300000 3000.00 439.233 271.767 711.000 9.23 0.000 1.000 0.182 0.308 3984.952 300.000 11.869 7 + 310000 3100.00 507.989 200.429 708.419 7.80 0.000 1.000 0.136 0.280 4608.741 300.000 11.946 7 + 320000 3200.00 471.627 236.492 708.118 7.20 0.000 1.000 0.250 0.273 4278.842 300.000 10.156 7 + 330000 3300.00 441.701 265.090 706.790 7.91 0.000 NaN NaN 0.290 4007.338 300.000 13.058 7 + 340000 3400.00 488.460 217.281 705.741 8.92 0.071 0.500 0.159 0.193 4431.563 300.000 11.746 7 + 350000 3500.00 509.882 202.834 712.716 6.15 0.143 0.333 0.152 0.259 4625.911 300.000 9.288 7 + 360000 3600.00 375.170 337.921 713.091 7.04 0.000 1.000 0.136 0.181 3403.740 300.000 11.082 7 + 370000 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NQjg@gQjG=1{}1%;eX;-m diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 index e74d2d9..c8b32db 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 @@ -5,11 +5,11 @@ =================================== Timing =================================== - MD calculations setup: 1.56250E-02 - Energy & gradient evaluation: 4.82457E+02 + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 2.59895E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 5.41137E+02 + MD steps: 2.87613E+02 ============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp index f62cd55..e9ea14f 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp @@ -1,15 +1,12 @@ 1L2Y microcanonical simulation with VTS algorithm in ff_gab -SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & -tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128 +SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & +t_bath=300 reset_vel=0 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & WVDWPP=0.11371 WHPB=1.00000 & CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 ../../../1L2Y.pdb -22 - D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO - SER D 0 0 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..32ddb30 --- /dev/null +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 @@ -0,0 +1,405 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga + p8g-sc + SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm + Electrostatic potential file : + /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/aks255/newUNRES/unres/PARAM/bond.parm + Bending parameter file : + /users/aks255/newUNRES/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/aks255/newUNRES/unres/PARAM/scgauss.parm + Threading database : + /users/aks255/newUNRES/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 300 + compiled Thu Jul 5 03:59:46 2012 + compiled by aks255@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.01000 natural units + 0.48900 fs +Maximum acceleration threshold to reduce the time step/increase split number: 20.00000 +Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 + Maximum velocity threshold to reduce velocities: 20.00000 + Frequency of property output: 10000 + Frequency of coordinate output: 10000 +Microcanonical mode calculation + +============================== End of MD run setup ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019 + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 + +Geometry of the virtual chain. + Res d Theta Gamma Dsc Alpha Beta +D 1 0.000 0.000 0.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 6.628097E+02 (total) + +Initial: + Kinetic energy 3.07644E+01 + potential energy 6.62810E+02 + total energy 6.93574E+02 + + maximum acceleration 8.66045E+00 + + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 2.48965E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 2.76316E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 278.832031250000 sec diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst index a12a7fa..7a7e26e 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 1095.81999395284 515.558952764210 - 1611.37894671705 300.000000000000 + 9999.45890642184 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0.00000E+00 0.00000E+00 - 0.38633E+00 -0.15799E+01 -0.21078E+01 - -0.37852E+00 0.11576E+01 -0.35403E+00 - 0.20775E+00 -0.11800E+01 0.65965E+00 - 0.79492E+00 -0.10477E+00 -0.11735E+01 - -0.55585E-01 -0.92446E-01 0.89864E+00 + -0.27253E+01 0.10546E+01 -0.20128E+00 + -0.97608E+00 -0.43073E+00 -0.76321E+00 + -0.12283E+01 -0.58878E+00 -0.19873E+00 + -0.24586E+00 0.11682E+01 -0.52327E+00 + 0.77404E+00 0.99385E+00 -0.78968E-01 0.00000E+00 0.00000E+00 0.00000E+00 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst index dc94442..bfdf83e 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 100000.000001333 1014.81224733336 568.793052401272 - 1583.60529973463 300.000000000000 + 9999.65937517184 438.254443936744 292.393592339114 + 730.648036275858 300.000000000000 0.00000E+00 0.00000E+00 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555.546 1574.557 9.34 0.000 1.000 0.136 4.445 9244.997 300.000 11.959 1 - 430000 43000.00 949.293 580.941 1530.235 9.32 0.000 1.000 0.182 5.847 8612.480 300.000 11.950 1 - 440000 44000.00 976.301 455.421 1431.723 7.77 0.000 1.000 0.167 8.629 8857.510 300.000 10.849 1 - 450000 45000.00 1196.223 557.719 1753.943 5.90 0.000 1.000 0.136 5.247 10852.755 300.000 9.828 1 - 460000 46000.00 1143.209 548.899 1692.108 11.10 0.000 NaN NaN 4.121 10371.781 300.000 14.296 1 - 470000 47000.00 1179.706 459.241 1638.947 8.56 0.000 1.000 0.136 6.215 10702.906 300.000 12.949 1 - 480000 48000.00 1152.916 385.984 1538.901 8.83 0.000 1.000 0.136 5.101 10459.851 300.000 13.007 1 - 490000 49000.00 1631.584 527.708 2159.293 9.04 0.000 1.000 0.136 4.963 14802.575 300.000 12.488 1 - 500000 50000.00 1375.624 530.962 1906.587 8.41 0.000 1.000 0.136 4.927 12480.374 300.000 12.211 1 - 510000 51000.00 1181.520 464.741 1646.261 9.59 0.000 1.000 0.205 0.686 10719.358 300.000 12.841 1 - 520000 52000.00 1060.791 508.664 1569.454 6.31 0.071 0.000 0.136 3.472 9624.040 300.000 10.375 1 - 530000 53000.00 1313.816 474.697 1788.513 7.85 0.071 0.500 0.159 2.275 11919.617 300.000 11.935 1 - 540000 54000.00 1151.695 581.929 1733.624 10.60 0.000 NaN NaN 4.131 10448.775 300.000 14.538 1 - 550000 55000.00 1144.929 759.066 1903.995 7.09 0.000 1.000 0.182 5.449 10387.386 300.000 10.638 1 - 560000 56000.00 1306.680 497.619 1804.298 6.10 0.000 1.000 0.216 1.865 11854.873 300.000 10.070 1 - 570000 57000.00 1388.060 436.092 1824.152 8.73 0.000 1.000 0.136 4.047 12593.201 300.000 12.350 1 - 580000 58000.00 1057.714 679.752 1737.466 5.81 0.000 1.000 0.136 2.438 9596.130 300.000 10.365 1 - 590000 59000.00 1134.220 614.960 1749.180 9.34 0.071 0.000 0.136 6.544 10290.234 300.000 12.452 1 - 600000 60000.00 1589.467 418.682 2008.149 7.29 0.000 1.000 0.136 3.870 14420.466 300.000 11.505 1 - 610000 61000.00 1096.246 522.255 1618.501 7.90 0.071 0.000 0.136 6.145 9945.709 300.000 11.689 1 - 620000 62000.00 1025.639 636.250 1661.889 7.44 0.071 0.500 0.136 4.292 9305.128 300.000 11.782 1 - 630000 63000.00 986.828 509.521 1496.349 8.11 0.000 1.000 0.136 6.771 8953.014 300.000 11.701 1 - 640000 64000.00 934.750 534.022 1468.772 7.31 0.000 NaN NaN 5.051 8480.539 300.000 9.243 1 - 650000 65000.00 1318.135 471.111 1789.246 8.84 0.000 NaN NaN 5.677 11958.799 300.000 11.083 1 - 660000 66000.00 1017.614 468.628 1486.242 7.64 0.000 1.000 0.182 7.888 9232.319 300.000 9.683 1 - 670000 67000.00 1190.281 526.703 1716.984 9.49 0.000 1.000 0.159 2.817 10798.844 300.000 13.234 1 - 680000 68000.00 1059.587 741.531 1801.118 6.66 0.071 0.000 0.136 0.656 9613.122 300.000 10.102 1 - 690000 69000.00 996.654 514.201 1510.855 11.42 0.071 0.000 0.136 3.401 9042.159 300.000 15.527 1 - 700000 70000.00 1329.437 627.631 1957.069 6.18 0.071 0.667 0.136 4.789 12061.343 300.000 9.405 1 - 710000 71000.00 1196.930 554.332 1751.262 8.00 0.000 1.000 0.182 3.572 10859.168 300.000 11.863 1 - 720000 72000.00 1223.395 500.980 1724.374 8.27 0.000 1.000 0.182 5.766 11099.267 300.000 9.536 1 - 730000 73000.00 1253.656 633.325 1886.981 6.12 0.071 0.667 0.152 5.969 11373.816 300.000 9.824 1 - 740000 74000.00 1224.510 486.941 1711.451 10.04 0.000 1.000 0.136 4.470 11109.383 300.000 12.621 1 - 750000 75000.00 928.777 484.317 1413.095 5.92 0.000 NaN NaN 2.203 8426.347 300.000 10.299 1 - 760000 76000.00 911.892 674.376 1586.268 8.47 0.000 1.000 0.167 1.310 8273.159 300.000 11.511 1 - 770000 77000.00 1283.336 418.040 1701.376 7.53 0.071 0.667 0.167 3.804 11643.089 300.000 11.339 1 - 780000 78000.00 1289.678 619.090 1908.768 9.33 0.000 1.000 0.159 4.964 11700.626 300.000 11.232 1 - 790000 79000.00 929.187 671.257 1600.444 8.17 0.071 0.750 0.239 7.280 8430.067 300.000 10.826 1 - 800000 80000.00 1139.172 509.505 1648.677 6.83 0.000 NaN NaN 0.697 10335.160 300.000 10.066 1 - 810000 81000.00 1061.274 448.568 1509.843 5.45 0.071 0.500 0.182 2.820 9628.430 300.000 9.161 1 - 820000 82000.00 1099.769 480.026 1579.795 6.59 0.000 1.000 0.218 4.941 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300.000 9.054 1 - 930000 93000.00 1097.811 578.920 1676.732 10.11 0.000 1.000 0.182 6.505 9959.911 300.000 13.467 1 - 940000 94000.00 931.992 726.973 1658.965 6.34 0.000 NaN NaN 4.951 8455.514 300.000 10.202 1 - 950000 95000.00 1309.668 522.490 1832.158 4.99 0.000 1.000 0.461 6.981 11881.983 300.000 7.521 1 - 960000 96000.00 1020.551 462.416 1482.967 6.43 0.000 NaN NaN 3.858 9258.962 300.000 11.740 1 - 970000 97000.00 865.165 644.948 1510.113 8.56 0.143 0.600 0.164 2.176 7849.224 300.000 11.883 1 - 980000 98000.00 1295.395 447.509 1742.904 5.79 0.071 0.667 0.303 1.256 11752.493 300.000 9.958 1 - 990000 99000.00 1161.931 610.007 1771.938 5.02 0.000 1.000 0.191 3.510 10541.638 300.000 8.402 1 - 1000000 100000.00 1014.812 568.793 1583.605 9.35 0.071 0.000 0.136 3.334 9206.901 300.000 10.968 1 + 0 0.00 30.038 662.810 692.847 0.00 1.000 0.000 0.308 8.660 272.518 300.000 7.001 1 + 10000 100.00 466.398 226.148 692.546 7.15 0.071 0.000 0.136 0.675 4231.403 300.000 10.954 1 + 20000 199.99 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300.000 11.556 1 + 130000 1299.97 404.794 290.863 695.657 5.45 0.143 0.500 0.148 0.308 3672.502 300.000 9.431 1 + 140000 1399.97 482.627 212.746 695.373 5.31 0.000 1.000 0.159 0.497 4378.639 300.000 9.583 1 + 150000 1499.97 427.853 267.592 695.445 8.27 0.000 1.000 0.136 0.237 3881.704 300.000 12.527 1 + 160000 1599.96 499.665 194.486 694.151 6.18 0.000 NaN NaN 0.286 4533.215 300.000 10.828 1 + 170000 1699.96 467.861 232.471 700.332 10.43 0.000 NaN NaN 0.157 4244.681 300.000 14.123 1 + 180000 1799.96 407.643 289.965 697.608 4.75 0.071 0.833 0.288 0.180 3698.351 300.000 8.143 1 + 190000 1899.95 533.827 168.589 702.416 10.22 0.000 NaN NaN 0.275 4843.151 300.000 13.794 1 + 200000 1999.94 385.597 318.392 703.989 5.69 0.000 1.000 0.318 0.458 3498.339 300.000 8.528 1 + 210000 2099.91 447.629 259.619 707.247 6.91 0.000 NaN NaN 0.236 4061.120 300.000 11.185 1 + 220000 2199.92 410.084 297.428 707.513 8.33 0.143 0.500 0.148 0.493 3720.498 300.000 12.452 1 + 230000 2299.92 485.984 223.946 709.930 6.98 0.071 0.667 0.152 0.478 4409.094 300.000 9.630 1 + 240000 2399.92 361.192 347.951 709.143 8.52 0.000 1.000 0.136 0.567 3276.924 300.000 10.998 1 + 250000 2499.89 471.996 230.077 702.072 7.60 0.000 1.000 0.136 0.282 4282.189 300.000 11.775 1 + 260000 2599.89 444.892 257.009 701.901 8.27 0.000 1.000 0.136 0.244 4036.293 300.000 12.652 1 + 270000 2699.89 461.447 240.743 702.190 6.41 0.000 1.000 0.136 0.250 4186.487 300.000 11.186 1 + 280000 2799.89 460.865 241.235 702.100 8.15 0.000 NaN NaN 0.262 4181.202 300.000 11.056 1 + 290000 2899.89 431.678 270.938 702.617 10.30 0.000 NaN NaN 0.213 3916.409 300.000 13.489 1 + 300000 2999.89 401.132 302.011 703.143 7.55 0.071 0.800 0.182 0.316 3639.279 300.000 8.678 1 + 310000 3099.89 475.083 228.706 703.789 9.11 0.071 0.500 0.159 0.290 4310.199 300.000 10.749 1 + 320000 3199.89 522.003 181.720 703.723 7.06 0.000 1.000 0.136 0.117 4735.880 300.000 10.896 1 + 330000 3299.89 447.251 251.441 698.692 6.46 0.071 0.667 0.182 0.344 4057.690 300.000 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7.95 0.000 NaN NaN 0.173 3920.942 300.000 11.265 1 + 450000 4499.87 507.661 198.804 706.465 7.14 0.000 NaN NaN 0.256 4605.765 300.000 10.102 1 + 460000 4599.83 493.976 210.606 704.582 5.26 0.214 0.000 0.182 0.170 4481.606 300.000 8.617 1 + 470000 4699.83 499.988 210.154 710.142 6.92 0.000 1.000 0.136 0.380 4536.147 300.000 11.153 1 + 480000 4799.83 446.089 265.449 711.538 6.00 0.000 1.000 0.197 0.263 4047.151 300.000 8.711 1 + 490000 4899.83 451.795 259.555 711.349 7.09 0.000 NaN NaN 0.228 4098.915 300.000 10.945 1 + 500000 4999.83 503.940 217.171 721.111 6.36 0.071 0.667 0.364 0.430 4572.005 300.000 9.162 1 + 510000 5099.83 499.632 221.325 720.957 10.02 0.071 0.000 0.136 0.236 4532.917 300.000 13.933 1 + 520000 5199.83 484.386 238.153 722.539 5.79 0.071 0.500 0.159 0.409 4394.604 300.000 9.480 1 + 530000 5299.83 362.284 360.048 722.332 6.57 0.071 0.500 0.159 0.357 3286.830 300.000 10.347 1 + 540000 5399.82 428.870 293.343 722.213 8.24 0.071 0.000 0.136 0.237 3890.931 300.000 11.805 1 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0.500 0.136 0.132 4145.139 300.000 11.344 1 + 660000 6599.75 456.993 268.629 725.623 7.71 0.000 NaN NaN 0.292 4146.081 300.000 8.817 1 + 670000 6699.75 450.199 275.348 725.547 4.99 0.000 1.000 0.500 0.220 4084.436 300.000 8.928 1 + 680000 6799.74 457.254 263.624 720.878 7.01 0.071 0.000 0.136 0.254 4148.444 300.000 10.101 1 + 690000 6899.74 422.029 299.051 721.079 7.44 0.143 0.500 0.148 0.124 3828.861 300.000 10.371 1 + 700000 6999.73 466.803 254.647 721.450 9.05 0.071 0.750 0.250 0.232 4235.073 300.000 10.977 1 + 710000 7099.73 443.674 276.913 720.588 6.29 0.071 0.667 0.182 0.294 4025.244 300.000 10.604 1 + 720000 7199.73 492.889 224.522 717.412 10.08 0.143 0.333 0.136 0.127 4471.747 300.000 13.180 1 + 730000 7299.73 446.149 270.898 717.047 8.26 0.071 0.667 0.182 0.200 4047.690 300.000 12.147 1 + 740000 7399.70 497.217 229.435 726.652 7.34 0.000 1.000 0.136 0.319 4511.008 300.000 11.483 1 + 750000 7499.70 493.851 233.369 727.220 11.17 0.000 NaN NaN 0.225 4480.472 300.000 14.086 1 + 760000 7599.70 454.599 271.249 725.848 7.37 0.071 0.500 0.136 0.395 4124.357 300.000 11.097 1 + 770000 7699.70 379.023 347.739 726.762 6.07 0.000 1.000 0.136 0.121 3438.693 300.000 10.296 1 + 780000 7799.70 464.015 261.950 725.964 6.98 0.071 0.500 0.136 0.452 4209.783 300.000 10.081 1 + 790000 7899.70 450.709 274.726 725.435 6.18 0.000 1.000 0.250 0.245 4089.069 300.000 9.385 1 + 800000 7999.70 511.657 214.152 725.809 7.12 0.143 0.000 0.159 0.247 4642.015 300.000 10.762 1 + 810000 8099.70 439.954 285.771 725.724 5.06 0.000 NaN NaN 0.253 3991.486 300.000 9.356 1 + 820000 8199.70 505.067 220.576 725.643 8.53 0.071 0.000 0.136 0.276 4582.232 300.000 11.306 1 + 830000 8299.70 528.409 198.009 726.418 7.42 0.071 0.000 0.136 0.203 4794.002 300.000 10.245 1 + 840000 8399.70 439.580 286.816 726.396 10.31 0.000 NaN NaN 0.235 3988.093 300.000 14.434 1 + 850000 8499.70 554.942 171.425 726.367 5.58 0.000 NaN NaN 0.395 5034.723 300.000 10.652 1 + 860000 8599.70 489.883 236.130 726.012 7.34 0.071 0.750 0.148 0.247 4444.468 300.000 10.850 1 + 870000 8699.70 459.805 263.440 723.246 5.45 0.143 0.333 0.152 0.153 4171.591 300.000 9.702 1 + 880000 8799.70 428.897 297.376 726.273 8.81 0.000 NaN NaN 0.493 3891.177 300.000 12.647 1 + 890000 8899.69 490.867 235.532 726.399 6.58 0.214 0.000 0.439 0.350 4453.399 300.000 7.085 1 + 900000 8999.68 456.275 268.332 724.607 10.39 0.000 NaN NaN 0.277 4139.562 300.000 12.607 1 + 910000 9099.66 445.524 285.991 731.515 6.48 0.000 NaN NaN 0.392 4042.022 300.000 10.162 1 + 920000 9199.66 492.044 239.081 731.125 7.02 0.071 0.667 0.152 0.218 4464.075 300.000 10.942 1 + 930000 9299.66 501.164 228.425 729.589 7.93 0.000 1.000 0.136 0.362 4546.818 300.000 11.090 1 + 940000 9399.66 457.461 271.574 729.034 6.15 0.071 0.500 0.205 0.342 4150.318 300.000 10.555 1 + 950000 9499.66 430.890 299.899 730.789 8.76 0.000 1.000 0.152 0.223 3909.254 300.000 11.686 1 + 960000 9599.66 484.854 245.328 730.182 5.29 0.214 0.400 0.173 0.182 4398.844 300.000 9.819 1 + 970000 9699.66 503.134 225.918 729.051 5.92 0.071 0.750 0.205 0.495 4564.690 300.000 9.193 1 + 980000 9799.66 435.625 293.658 729.283 8.69 0.000 1.000 0.136 0.207 3952.214 300.000 12.873 1 + 990000 9899.66 429.407 299.830 729.236 7.67 0.000 1.000 0.136 0.203 3895.798 300.000 10.902 1 + 1000000 9999.66 438.254 292.394 730.648 6.14 0.143 0.667 0.182 0.201 3976.071 300.000 7.962 1 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat index f8f67e1..d5569a6 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ - 0 0.00 33.444 24.828 58.272 12.87 0.000 NaN NaN 0.708 303.422 300.000 15.552 2 - 10000 1000.00 176.555 106.810 283.364 9.42 0.000 NaN NaN 1.643 1601.796 300.000 12.053 2 - 20000 2000.00 514.518 313.929 828.447 9.29 0.000 1.000 0.159 4.198 4667.976 300.000 11.916 2 - 30000 3000.00 902.918 541.172 1444.090 5.92 0.143 0.333 0.258 2.109 8191.737 300.000 9.062 2 - 40000 4000.00 1019.067 531.025 1550.091 6.36 0.000 1.000 0.273 2.921 9245.499 300.000 9.718 2 - 50000 5000.00 1125.397 388.126 1513.523 10.42 0.214 0.250 0.159 8.927 10210.183 300.000 12.604 2 - 60000 6000.00 980.023 693.705 1673.727 4.70 0.071 0.667 0.561 5.135 8891.271 300.000 8.127 2 - 70000 7000.00 1262.810 497.893 1760.703 6.36 0.000 1.000 0.136 5.781 11456.865 300.000 9.963 2 - 80000 8000.00 1144.455 512.228 1656.683 5.96 0.000 1.000 0.136 4.329 10383.089 300.000 10.100 2 - 90000 9000.00 1338.695 367.278 1705.974 8.32 0.071 0.667 0.197 7.230 12145.334 300.000 11.379 2 - 100000 10000.00 1067.038 523.327 1590.366 6.71 0.071 0.000 0.136 6.618 9680.722 300.000 10.062 2 - 110000 11000.00 1141.791 438.905 1580.697 5.31 0.071 0.857 0.396 2.848 10358.922 300.000 7.208 2 - 120000 12000.00 872.628 607.934 1480.562 11.06 0.000 1.000 0.136 3.585 7916.929 300.000 14.906 2 - 130000 13000.00 906.976 700.123 1607.100 8.71 0.071 0.800 0.164 5.861 8228.558 300.000 11.573 2 - 140000 14000.00 1015.903 523.230 1539.132 7.74 0.071 0.000 0.136 5.624 9216.792 300.000 11.224 2 - 150000 15000.00 963.231 546.894 1510.125 6.74 0.143 0.714 0.188 2.797 8738.930 300.000 9.578 2 - 160000 16000.00 891.059 699.400 1590.459 6.27 0.000 1.000 0.136 4.590 8084.152 300.000 9.363 2 - 170000 17000.00 1052.166 491.740 1543.906 4.67 0.071 0.000 0.136 9.975 9545.793 300.000 8.732 2 - 180000 18000.00 1147.722 547.143 1694.866 7.52 0.071 0.667 0.136 3.249 10412.730 300.000 9.632 2 - 190000 19000.00 891.771 585.967 1477.739 8.63 0.071 0.000 0.136 3.953 8090.611 300.000 11.333 2 - 200000 20000.00 1058.080 565.781 1623.861 7.52 0.143 0.500 0.159 6.267 9599.448 300.000 10.248 2 - 210000 21000.00 1322.414 416.219 1738.633 6.12 0.000 1.000 0.136 2.532 11997.621 300.000 10.039 2 - 220000 22000.00 1214.133 430.054 1644.186 9.38 0.143 0.333 0.227 3.676 11015.241 300.000 11.708 2 - 230000 23000.00 1109.887 596.849 1706.737 11.20 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1016.732 609.564 1626.297 10.04 0.000 NaN NaN 2.537 9224.322 300.000 12.549 2 - 650000 65000.00 1119.363 686.417 1805.781 5.11 0.000 NaN NaN 6.978 10155.444 300.000 9.571 2 - 660000 66000.00 986.891 477.337 1464.228 8.23 0.000 NaN NaN 3.894 8953.582 300.000 11.000 2 - 670000 67000.00 1034.615 486.771 1521.386 8.51 0.000 NaN NaN 5.609 9386.560 300.000 10.602 2 - 680000 68000.00 864.438 777.703 1642.142 6.18 0.143 0.500 0.148 0.522 7842.630 300.000 9.523 2 - 690000 69000.00 1326.368 505.792 1832.160 6.10 0.000 NaN NaN 4.648 12033.494 300.000 9.294 2 - 700000 70000.00 1135.064 684.190 1819.254 8.74 0.071 0.667 0.227 3.942 10297.886 300.000 10.361 2 - 710000 71000.00 1260.985 474.295 1735.280 6.51 0.071 0.857 0.169 2.596 11440.307 300.000 10.351 2 - 720000 72000.00 1263.676 491.963 1755.639 7.99 0.071 0.800 0.191 7.492 11464.722 300.000 10.838 2 - 730000 73000.00 1059.136 563.939 1623.076 7.38 0.071 0.500 0.136 6.003 9609.033 300.000 12.157 2 - 740000 74000.00 1017.742 627.595 1645.337 5.22 0.143 0.333 0.258 2.385 9233.480 300.000 8.554 2 - 750000 75000.00 1075.810 514.800 1590.610 6.20 0.000 NaN NaN 3.156 9760.306 300.000 10.118 2 - 760000 76000.00 1195.857 460.117 1655.974 8.46 0.000 1.000 0.182 5.115 10849.435 300.000 10.874 2 - 770000 77000.00 959.456 733.918 1693.374 7.00 0.000 1.000 0.152 5.119 8704.680 300.000 9.905 2 - 780000 78000.00 1384.515 620.294 2004.810 5.82 0.000 1.000 0.136 5.804 12561.036 300.000 10.804 2 - 790000 79000.00 1346.551 571.085 1917.636 6.67 0.000 1.000 0.197 9.209 12216.607 300.000 8.850 2 - 800000 80000.00 1100.914 581.033 1681.947 9.11 0.000 1.000 0.182 3.717 9988.060 300.000 12.800 2 - 810000 81000.00 985.146 633.631 1618.777 10.52 0.000 NaN NaN 5.724 8937.755 300.000 14.071 2 - 820000 82000.00 874.474 764.060 1638.534 6.64 0.000 1.000 0.193 3.283 7933.684 300.000 9.758 2 - 830000 83000.00 1198.910 554.045 1752.955 11.03 0.000 1.000 0.136 0.756 10877.131 300.000 13.122 2 - 840000 84000.00 1180.340 579.819 1760.159 9.76 0.143 0.500 0.170 4.022 10708.654 300.000 12.819 2 - 850000 85000.00 1154.873 541.080 1695.953 6.29 0.071 0.667 0.318 2.873 10477.606 300.000 8.130 2 - 860000 86000.00 1273.028 759.877 2032.905 8.15 0.000 1.000 0.182 2.917 11549.568 300.000 12.073 2 - 870000 87000.00 1332.663 482.849 1815.512 7.15 0.000 1.000 0.197 2.456 12090.604 300.000 10.811 2 - 880000 88000.00 979.298 598.515 1577.814 5.56 0.143 0.333 0.152 6.327 8884.700 300.000 10.220 2 - 890000 89000.00 1141.719 495.115 1636.835 6.46 0.000 NaN NaN 4.839 10358.267 300.000 10.949 2 - 900000 90000.00 1125.143 590.975 1716.118 8.35 0.000 1.000 0.273 3.044 10207.877 300.000 11.059 2 - 910000 91000.00 1009.883 496.633 1506.516 7.56 0.000 1.000 0.182 4.101 9162.176 300.000 11.280 2 - 920000 92000.00 1151.768 674.580 1826.348 8.29 0.000 1.000 0.218 4.946 10449.434 300.000 9.274 2 - 930000 93000.00 1173.560 719.630 1893.190 6.51 0.071 0.800 0.200 0.702 10647.143 300.000 8.026 2 - 940000 94000.00 1179.702 559.716 1739.418 5.70 0.000 1.000 0.136 4.817 10702.868 300.000 9.564 2 - 950000 95000.00 1116.077 595.429 1711.505 6.77 0.071 0.500 0.159 4.556 10125.624 300.000 11.604 2 - 960000 96000.00 911.076 642.722 1553.798 10.47 0.143 0.000 0.136 4.370 8265.754 300.000 13.869 2 - 970000 97000.00 1009.516 493.410 1502.926 9.61 0.071 0.500 0.136 4.545 9158.853 300.000 12.511 2 - 980000 98000.00 853.324 653.147 1506.471 9.55 0.143 0.000 0.136 3.618 7741.799 300.000 13.291 2 - 990000 99000.00 1148.902 581.833 1730.735 7.11 0.000 1.000 0.159 5.645 10423.433 300.000 10.394 2 - 1000000 100000.00 1279.663 523.985 1803.648 6.63 0.000 1.000 0.136 5.437 11609.763 300.000 9.689 2 + 0 0.00 33.415 662.810 696.224 0.00 1.000 0.000 0.308 8.660 303.155 300.000 7.001 2 + 10000 100.00 421.413 272.147 693.560 7.18 0.000 NaN NaN 0.375 3823.273 300.000 11.068 2 + 20000 200.00 423.223 269.857 693.081 6.81 0.000 1.000 0.273 0.243 3839.700 300.000 11.510 2 + 30000 300.00 398.917 290.395 689.312 5.27 0.000 1.000 0.136 0.413 3619.184 300.000 9.397 2 + 40000 400.00 399.137 290.252 689.388 7.51 0.071 0.000 0.136 0.166 3621.174 300.000 10.335 2 + 50000 500.00 456.756 233.093 689.849 6.44 0.000 1.000 0.182 0.136 4143.926 300.000 10.444 2 + 60000 600.00 427.827 261.781 689.608 7.17 0.000 NaN NaN 0.534 3881.469 300.000 10.904 2 + 70000 699.99 386.421 303.045 689.466 5.93 0.000 1.000 0.136 0.592 3505.814 300.000 8.883 2 + 80000 799.99 421.955 267.516 689.472 8.05 0.000 1.000 0.136 0.187 3828.197 300.000 12.272 2 + 90000 899.99 493.630 195.071 688.701 10.32 0.071 0.000 0.182 0.177 4478.463 300.000 13.210 2 + 100000 999.99 463.622 224.224 687.847 8.95 0.000 1.000 0.159 0.202 4206.222 300.000 11.070 2 + 110000 1099.99 462.491 225.388 687.879 11.45 0.000 1.000 0.136 0.216 4195.959 300.000 14.015 2 + 120000 1199.99 438.711 248.906 687.617 4.75 0.000 NaN NaN 0.264 3980.214 300.000 9.691 2 + 130000 1299.99 475.706 211.355 687.061 10.66 0.000 NaN NaN 0.315 4315.849 300.000 14.197 2 + 140000 1399.98 438.740 249.303 688.043 7.12 0.000 1.000 0.245 0.196 3980.474 300.000 9.787 2 + 150000 1499.98 406.692 279.893 686.585 5.66 0.000 NaN NaN 0.310 3689.720 300.000 9.927 2 + 160000 1599.98 436.049 249.164 685.213 7.46 0.000 1.000 0.136 0.220 3956.062 300.000 10.318 2 + 170000 1699.98 397.629 287.575 685.204 9.50 0.071 0.000 0.136 0.483 3607.497 300.000 13.443 2 + 180000 1799.94 488.319 210.224 698.543 9.67 0.071 0.000 0.182 0.417 4430.279 300.000 12.707 2 + 190000 1899.94 500.505 197.955 698.460 9.05 0.000 NaN NaN 0.166 4540.836 300.000 11.487 2 + 200000 1999.94 398.677 299.709 698.386 9.22 0.000 1.000 0.136 0.358 3617.000 300.000 12.788 2 + 210000 2099.93 488.250 211.368 699.618 10.10 0.071 0.500 0.136 0.263 4429.652 300.000 12.834 2 + 220000 2199.93 456.621 242.986 699.607 9.25 0.000 1.000 0.159 0.288 4142.700 300.000 12.765 2 + 230000 2299.93 473.298 226.141 699.438 7.70 0.000 1.000 0.227 0.257 4294.000 300.000 8.473 2 + 240000 2399.93 503.061 197.210 700.271 11.91 0.000 1.000 0.182 0.274 4564.028 300.000 14.665 2 + 250000 2499.93 438.298 261.658 699.956 6.39 0.071 0.500 0.136 0.167 3976.462 300.000 9.374 2 + 260000 2599.93 450.151 249.603 699.754 11.65 0.071 0.000 0.136 0.155 4084.002 300.000 14.774 2 + 270000 2699.92 455.258 244.847 700.105 6.87 0.071 0.667 0.167 0.202 4130.332 300.000 9.681 2 + 280000 2799.92 442.112 257.987 700.100 9.90 0.000 1.000 0.152 0.416 4011.072 300.000 13.089 2 + 290000 2899.92 423.611 276.193 699.805 5.10 0.071 0.667 0.167 0.290 3843.222 300.000 8.748 2 + 300000 2999.92 457.809 241.485 699.293 6.94 0.000 NaN NaN 0.216 4153.477 300.000 10.829 2 + 310000 3099.92 447.077 252.022 699.098 8.20 0.000 NaN NaN 0.209 4056.109 300.000 12.330 2 + 320000 3199.92 426.643 272.321 698.964 8.90 0.000 1.000 0.227 0.149 3870.725 300.000 12.258 2 + 330000 3299.91 481.214 214.420 695.634 7.72 0.000 1.000 0.136 0.282 4365.823 300.000 10.014 2 + 340000 3399.91 488.595 208.015 696.609 11.19 0.000 NaN NaN 0.296 4432.783 300.000 14.563 2 + 350000 3499.91 391.481 304.547 696.028 3.77 0.071 0.000 0.545 0.369 3551.715 300.000 8.715 2 + 360000 3599.91 503.276 193.620 696.896 6.64 0.071 0.750 0.182 0.236 4565.980 300.000 10.794 2 + 370000 3699.91 393.264 301.720 694.984 6.65 0.071 0.667 0.167 0.294 3567.897 300.000 10.331 2 + 380000 3799.91 440.766 254.569 695.335 9.67 0.000 1.000 0.159 0.174 3998.854 300.000 12.476 2 + 390000 3899.91 408.941 287.235 696.177 8.04 0.000 1.000 0.182 0.279 3710.128 300.000 11.259 2 + 400000 3999.91 425.228 270.881 696.108 5.66 0.000 NaN NaN 0.323 3857.884 300.000 10.312 2 + 410000 4099.91 403.689 293.939 697.628 10.28 0.000 NaN NaN 0.207 3662.476 300.000 13.526 2 + 420000 4199.91 470.625 227.358 697.983 6.72 0.000 1.000 0.205 0.329 4269.754 300.000 10.367 2 + 430000 4299.91 407.350 290.396 697.746 4.85 0.000 1.000 0.214 0.381 3695.689 300.000 9.015 2 + 440000 4399.91 497.736 199.310 697.046 9.53 0.000 1.000 0.136 0.302 4515.721 300.000 13.287 2 + 450000 4499.91 436.221 261.158 697.379 5.64 0.071 0.500 0.159 0.238 3957.625 300.000 10.280 2 + 460000 4599.90 464.467 233.184 697.651 6.10 0.000 NaN NaN 0.203 4213.882 300.000 11.133 2 + 470000 4699.90 418.545 277.930 696.475 8.91 0.000 1.000 0.227 0.163 3797.261 300.000 12.464 2 + 480000 4799.88 435.390 258.373 693.763 7.20 0.071 0.500 0.159 0.231 3950.080 300.000 11.040 2 + 490000 4899.88 539.805 154.406 694.211 6.74 0.000 1.000 0.159 0.203 4897.391 300.000 10.317 2 + 500000 4999.88 452.395 243.164 695.560 11.06 0.000 1.000 0.136 0.145 4104.364 300.000 14.130 2 + 510000 5099.88 440.937 254.580 695.517 6.97 0.000 1.000 0.402 0.281 4000.408 300.000 8.275 2 + 520000 5199.88 435.769 259.761 695.530 9.83 0.000 NaN NaN 0.169 3953.525 300.000 13.693 2 + 530000 5299.84 396.872 299.878 696.750 7.81 0.000 1.000 0.205 0.242 3600.626 300.000 10.624 2 + 540000 5399.84 388.039 309.241 697.279 5.57 0.071 0.500 0.159 0.149 3520.488 300.000 9.822 2 + 550000 5499.84 460.202 235.786 695.988 10.13 0.000 1.000 0.136 0.198 4175.192 300.000 12.657 2 + 560000 5599.84 471.590 224.369 695.959 6.85 0.000 1.000 0.159 0.252 4278.511 300.000 10.723 2 + 570000 5699.84 501.637 194.577 696.214 4.83 0.000 1.000 0.318 0.362 4551.108 300.000 8.265 2 + 580000 5799.84 439.678 257.045 696.723 9.81 0.000 1.000 0.250 0.418 3988.982 300.000 13.694 2 + 590000 5899.84 460.530 236.287 696.817 4.74 0.071 0.875 0.244 0.306 4178.168 300.000 8.111 2 + 600000 5999.84 447.244 249.020 696.265 4.82 0.143 0.000 0.182 0.133 4057.632 300.000 8.612 2 + 610000 6099.84 475.874 220.801 696.675 11.88 0.000 1.000 0.136 0.386 4317.373 300.000 14.964 2 + 620000 6199.84 455.354 241.270 696.624 7.11 0.143 0.333 0.136 0.393 4131.207 300.000 8.822 2 + 630000 6299.84 409.369 289.747 699.115 5.40 0.000 NaN NaN 0.167 3714.003 300.000 9.818 2 + 640000 6399.84 424.046 274.836 698.882 8.68 0.000 NaN NaN 0.195 3847.168 300.000 12.696 2 + 650000 6499.84 410.152 288.823 698.975 8.36 0.000 1.000 0.227 0.180 3721.110 300.000 10.851 2 + 660000 6599.84 495.513 207.045 702.558 4.74 0.071 0.889 0.323 0.193 4495.552 300.000 7.745 2 + 670000 6699.84 419.845 282.441 702.286 9.75 0.000 1.000 0.136 0.222 3809.049 300.000 13.777 2 + 680000 6799.84 415.796 285.565 701.361 4.51 0.000 NaN NaN 0.333 3772.320 300.000 8.473 2 + 690000 6899.83 497.059 204.061 701.119 11.18 0.000 1.000 0.136 0.288 4509.574 300.000 14.043 2 + 700000 6999.82 441.179 259.494 700.674 4.56 0.000 1.000 0.159 0.206 4002.605 300.000 8.623 2 + 710000 7099.81 460.577 244.337 704.914 7.55 0.000 NaN NaN 0.204 4178.591 300.000 11.930 2 + 720000 7199.81 389.066 314.819 703.885 6.57 0.071 0.833 0.242 0.356 3529.810 300.000 9.563 2 + 730000 7299.81 497.930 205.607 703.536 6.54 0.071 0.000 0.136 0.326 4517.476 300.000 9.724 2 + 740000 7399.80 430.026 274.607 704.633 5.66 0.071 0.000 0.591 0.357 3901.414 300.000 10.394 2 + 750000 7499.80 481.088 223.536 704.624 5.79 0.000 1.000 0.136 0.674 4364.679 300.000 9.914 2 + 760000 7599.80 439.023 265.474 704.497 9.14 0.000 NaN NaN 0.278 3983.040 300.000 12.425 2 + 770000 7699.80 474.806 229.766 704.572 6.48 0.071 0.500 0.159 0.151 4307.682 300.000 9.479 2 + 780000 7799.79 459.219 244.058 703.277 7.80 0.000 1.000 0.182 0.103 4166.273 300.000 10.698 2 + 790000 7899.79 471.463 231.157 702.620 4.55 0.000 1.000 0.193 0.234 4277.356 300.000 7.997 2 + 800000 7999.79 391.799 310.564 702.362 9.88 0.000 NaN NaN 0.219 3554.600 300.000 12.705 2 + 810000 8099.78 447.953 253.528 701.481 7.69 0.000 NaN NaN 0.444 4064.065 300.000 11.977 2 + 820000 8199.77 405.016 296.160 701.176 6.88 0.000 1.000 0.136 0.285 3674.518 300.000 10.169 2 + 830000 8299.77 450.830 251.439 702.269 6.35 0.071 0.000 0.136 0.125 4090.163 300.000 10.111 2 + 840000 8399.77 433.540 269.846 703.386 6.62 0.000 1.000 0.167 0.252 3933.297 300.000 9.395 2 + 850000 8499.76 438.810 271.798 710.609 6.60 0.000 1.000 0.291 0.208 3981.113 300.000 8.317 2 + 860000 8599.76 423.867 286.703 710.570 9.16 0.000 NaN NaN 0.372 3845.537 300.000 13.224 2 + 870000 8699.76 391.365 321.577 712.942 3.91 0.071 0.750 0.239 0.328 3550.666 300.000 8.499 2 + 880000 8799.76 467.362 246.451 713.813 10.35 0.000 NaN NaN 0.226 4240.150 300.000 13.254 2 + 890000 8899.76 447.983 265.956 713.939 6.14 0.071 0.667 0.258 0.277 4064.329 300.000 9.685 2 + 900000 8999.76 507.106 206.610 713.716 8.41 0.000 NaN NaN 0.218 4600.724 300.000 11.929 2 + 910000 9099.75 501.815 210.568 712.384 7.66 0.000 1.000 0.205 0.129 4552.726 300.000 9.147 2 + 920000 9199.75 474.968 237.234 712.202 5.05 0.000 NaN NaN 0.253 4309.158 300.000 9.621 2 + 930000 9299.75 471.980 239.660 711.641 7.90 0.000 NaN NaN 0.187 4282.049 300.000 10.420 2 + 940000 9399.75 417.850 294.269 712.119 6.82 0.000 NaN NaN 0.274 3790.952 300.000 9.154 2 + 950000 9499.75 407.485 308.309 715.794 5.87 0.214 0.250 0.205 0.242 3696.915 300.000 9.545 2 + 960000 9599.66 444.525 283.878 728.403 8.91 0.000 1.000 0.261 0.482 4032.961 300.000 12.259 2 + 970000 9699.66 499.025 229.413 728.439 6.11 0.000 NaN NaN 0.232 4527.415 300.000 11.095 2 + 980000 9799.66 475.137 253.507 728.644 7.81 0.000 1.000 0.136 0.442 4310.690 300.000 12.254 2 + 990000 9899.66 505.818 222.748 728.566 7.10 0.000 NaN NaN 0.405 4589.039 300.000 10.880 2 + 1000000 9999.66 476.050 252.172 728.222 4.59 0.000 1.000 0.258 0.221 4318.967 300.000 9.279 2 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB003.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB003.stat index d6ec221..dfd1505 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB003.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB003.stat @@ -1,101 +1,101 @@ - 0 0.00 28.343 24.828 53.171 12.87 0.000 NaN NaN 0.708 257.144 300.000 15.552 3 - 10000 1000.00 100.206 70.464 170.671 5.19 0.000 1.000 0.273 1.592 909.124 300.000 8.376 3 - 20000 2000.00 464.480 297.956 762.436 9.88 0.000 1.000 0.227 3.610 4214.007 300.000 13.853 3 - 30000 3000.00 982.005 473.703 1455.708 8.74 0.071 0.500 0.136 4.674 8909.258 300.000 12.370 3 - 40000 4000.00 898.767 507.539 1406.306 8.23 0.143 0.333 0.136 1.859 8154.075 300.000 11.309 3 - 50000 5000.00 1080.087 549.608 1629.695 8.56 0.000 1.000 0.136 3.721 9799.108 300.000 11.294 3 - 60000 6000.00 1182.114 657.168 1839.282 6.53 0.071 0.857 0.292 2.966 10724.746 300.000 7.596 3 - 70000 7000.00 1096.844 617.584 1714.428 10.22 0.000 NaN NaN 9.764 9951.138 300.000 13.956 3 - 80000 8000.00 1312.419 500.648 1813.067 5.98 0.143 0.000 0.136 4.608 11906.942 300.000 9.254 3 - 90000 9000.00 1707.929 491.661 2199.590 5.76 0.000 NaN NaN 0.555 15495.210 300.000 9.670 3 - 100000 10000.00 1375.214 558.235 1933.449 8.73 0.000 1.000 0.136 4.046 12476.648 300.000 12.530 3 - 110000 11000.00 1118.836 586.088 1704.924 7.98 0.000 1.000 0.136 2.853 10150.661 300.000 10.891 3 - 120000 12000.00 1096.608 572.346 1668.954 10.03 0.000 1.000 0.136 2.876 9948.993 300.000 12.622 3 - 130000 13000.00 1195.703 519.361 1715.064 9.05 0.071 0.750 0.136 9.334 10848.033 300.000 12.815 3 - 140000 14000.00 946.844 642.795 1589.639 9.13 0.000 NaN NaN 4.887 8590.260 300.000 11.935 3 - 150000 15000.00 1132.707 641.776 1774.483 7.41 0.071 0.500 0.136 5.310 10276.504 300.000 12.012 3 - 160000 16000.00 1040.124 642.476 1682.600 8.84 0.000 NaN NaN 7.306 9436.543 300.000 12.392 3 - 170000 17000.00 1372.265 568.235 1940.500 7.66 0.000 NaN NaN 4.093 12449.895 300.000 9.603 3 - 180000 18000.00 962.734 571.586 1534.320 7.78 0.000 1.000 0.250 3.347 8734.423 300.000 10.937 3 - 190000 19000.00 1186.123 591.155 1777.278 7.89 0.000 NaN NaN 3.219 10761.118 300.000 12.308 3 - 200000 20000.00 1132.054 580.567 1712.622 8.25 0.000 NaN NaN 5.402 10270.583 300.000 11.062 3 - 210000 21000.00 1094.921 592.158 1687.079 6.94 0.071 0.750 0.227 4.374 9933.688 300.000 9.903 3 - 220000 22000.00 1062.982 677.288 1740.270 7.67 0.000 1.000 0.136 4.043 9643.925 300.000 11.317 3 - 230000 23000.00 1183.014 617.330 1800.344 8.67 0.000 1.000 0.136 3.056 10732.911 300.000 11.502 3 - 240000 24000.00 1268.985 496.782 1765.767 10.33 0.071 0.667 0.167 4.738 11512.889 300.000 13.605 3 - 250000 25000.00 978.462 436.648 1415.111 7.42 0.214 0.250 0.170 2.603 8877.117 300.000 10.200 3 - 260000 26000.00 915.361 579.951 1495.312 9.65 0.000 NaN NaN 3.981 8304.628 300.000 13.970 3 - 270000 27000.00 1272.957 444.053 1717.011 6.60 0.000 NaN NaN 4.649 11548.928 300.000 10.700 3 - 280000 28000.00 1239.198 458.486 1697.683 8.91 0.000 1.000 0.136 0.681 11242.642 300.000 12.297 3 - 290000 29000.00 994.063 585.170 1579.232 11.42 0.000 NaN NaN 2.428 9018.651 300.000 15.360 3 - 300000 30000.00 1038.990 672.123 1711.113 4.94 0.000 1.000 0.455 2.274 9426.252 300.000 9.504 3 - 310000 31000.00 967.527 747.955 1715.482 7.95 0.000 NaN NaN 0.493 8777.902 300.000 11.800 3 - 320000 32000.00 1169.236 535.978 1705.214 7.65 0.000 1.000 0.136 2.876 10607.911 300.000 11.139 3 - 330000 33000.00 1012.544 606.025 1618.568 7.20 0.071 0.667 0.152 4.156 9186.320 300.000 10.962 3 - 340000 34000.00 1018.414 560.126 1578.540 5.45 0.071 0.000 0.136 8.497 9239.581 300.000 9.835 3 - 350000 35000.00 986.136 450.529 1436.665 9.81 0.000 1.000 0.136 3.318 8946.733 300.000 13.197 3 - 360000 36000.00 1145.811 341.674 1487.486 6.93 0.000 NaN NaN 5.580 10395.390 300.000 10.869 3 - 370000 37000.00 998.094 534.323 1532.416 5.82 0.000 1.000 0.182 2.964 9055.221 300.000 9.010 3 - 380000 38000.00 833.534 608.064 1441.597 7.14 0.214 0.250 0.170 5.136 7562.249 300.000 9.817 3 - 390000 39000.00 890.802 758.932 1649.734 7.76 0.000 NaN NaN 2.380 8081.815 300.000 11.101 3 - 400000 40000.00 1088.575 400.144 1488.719 8.39 0.000 NaN NaN 4.431 9876.117 300.000 12.807 3 - 410000 41000.00 1319.859 608.774 1928.634 7.35 0.000 1.000 0.295 3.631 11974.446 300.000 10.323 3 - 420000 42000.00 1124.887 407.435 1532.322 5.14 0.143 0.333 0.152 3.871 10205.555 300.000 7.908 3 - 430000 43000.00 1058.806 601.502 1660.308 8.32 0.000 NaN NaN 5.890 9606.036 300.000 11.144 3 - 440000 44000.00 948.951 599.367 1548.318 8.99 0.071 0.500 0.136 2.796 8609.376 300.000 12.089 3 - 450000 45000.00 1087.439 651.223 1738.663 7.49 0.071 0.750 0.170 4.637 9865.812 300.000 10.764 3 - 460000 46000.00 1096.347 814.956 1911.303 7.20 0.000 1.000 0.136 3.772 9946.629 300.000 10.845 3 - 470000 47000.00 1147.919 518.227 1666.146 6.99 0.071 0.667 0.318 4.098 10414.515 300.000 10.152 3 - 480000 48000.00 1039.615 492.269 1531.884 6.07 0.000 NaN NaN 5.682 9431.922 300.000 10.054 3 - 490000 49000.00 1030.735 542.020 1572.755 9.11 0.071 0.500 0.159 0.387 9351.361 300.000 12.349 3 - 500000 50000.00 992.319 703.484 1695.803 6.44 0.000 1.000 0.136 6.657 9002.828 300.000 10.247 3 - 510000 51000.00 1068.482 684.967 1753.449 6.25 0.071 0.889 0.313 8.296 9693.820 300.000 8.157 3 - 520000 52000.00 1259.767 532.090 1791.857 9.12 0.000 1.000 0.159 4.831 11429.255 300.000 12.099 3 - 530000 53000.00 1296.531 345.217 1641.748 9.48 0.000 1.000 0.136 4.995 11762.799 300.000 12.656 3 - 540000 54000.00 1230.464 491.886 1722.350 5.49 0.000 1.000 0.136 6.208 11163.409 300.000 9.937 3 - 550000 55000.00 1050.941 465.417 1516.359 7.80 0.071 0.800 0.209 3.886 9534.684 300.000 9.536 3 - 560000 56000.00 1133.027 495.140 1628.167 4.30 0.143 0.500 0.284 5.229 10279.409 300.000 8.500 3 - 570000 57000.00 1072.499 438.484 1510.983 9.28 0.071 0.000 0.136 8.083 9730.261 300.000 12.480 3 - 580000 58000.00 1400.297 436.007 1836.303 7.28 0.000 1.000 0.375 4.459 12704.214 300.000 8.828 3 - 590000 59000.00 842.864 628.538 1471.402 7.27 0.071 0.500 0.159 4.288 7646.900 300.000 10.661 3 - 600000 60000.00 1208.385 607.177 1815.561 6.67 0.000 1.000 0.227 4.599 10963.091 300.000 10.571 3 - 610000 61000.00 1069.982 486.031 1556.014 8.46 0.000 1.000 0.159 3.615 9707.434 300.000 11.195 3 - 620000 62000.00 942.429 440.162 1382.591 5.39 0.000 1.000 0.250 3.431 8550.205 300.000 8.994 3 - 630000 63000.00 1169.647 473.488 1643.135 9.11 0.000 1.000 0.136 3.771 10611.637 300.000 11.106 3 - 640000 64000.00 1017.458 859.315 1876.773 7.62 0.071 0.750 0.216 1.309 9230.902 300.000 9.502 3 - 650000 65000.00 1042.947 623.682 1666.630 6.80 0.000 1.000 0.136 9.295 9462.156 300.000 9.322 3 - 660000 66000.00 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NaN 5.502 9591.127 300.000 9.646 3 - 870000 87000.00 1229.625 634.278 1863.902 9.98 0.000 1.000 0.136 6.731 11155.793 300.000 13.001 3 - 880000 88000.00 1022.932 629.408 1652.340 7.73 0.000 1.000 0.159 6.689 9280.563 300.000 10.264 3 - 890000 89000.00 1072.671 651.115 1723.785 4.82 0.071 0.500 0.159 4.890 9731.824 300.000 9.353 3 - 900000 90000.00 1195.155 563.958 1759.114 9.57 0.000 NaN NaN 4.556 10843.067 300.000 11.760 3 - 910000 91000.00 1044.352 686.629 1730.982 5.62 0.000 NaN NaN 3.165 9474.902 300.000 10.110 3 - 920000 92000.00 1145.155 500.203 1645.358 7.16 0.000 1.000 0.375 5.105 10389.439 300.000 8.778 3 - 930000 93000.00 985.587 518.992 1504.579 10.01 0.000 1.000 0.227 3.605 8941.755 300.000 13.346 3 - 940000 94000.00 1135.194 630.111 1765.305 4.69 0.071 0.750 0.364 2.687 10299.066 300.000 8.222 3 - 950000 95000.00 996.727 540.842 1537.569 6.90 0.000 1.000 0.273 3.775 9042.819 300.000 8.903 3 - 960000 96000.00 857.928 421.032 1278.960 8.72 0.143 0.500 0.170 5.562 7783.564 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696.786 9.30 0.000 1.000 0.182 0.218 4146.528 300.000 11.763 3 + 70000 699.96 494.832 202.972 697.804 6.39 0.000 1.000 0.341 0.280 4489.370 300.000 10.302 3 + 80000 799.96 466.891 227.694 694.585 5.80 0.000 1.000 0.136 0.150 4235.876 300.000 8.851 3 + 90000 899.95 469.500 226.357 695.857 6.77 0.143 0.500 0.136 0.299 4259.544 300.000 10.723 3 + 100000 999.95 463.513 232.440 695.953 6.27 0.071 0.875 0.625 0.217 4205.229 300.000 7.679 3 + 110000 1099.95 445.125 251.555 696.679 9.11 0.000 NaN NaN 0.221 4038.400 300.000 13.274 3 + 120000 1199.95 454.311 242.801 697.112 4.78 0.071 0.000 0.136 0.287 4121.745 300.000 8.787 3 + 130000 1299.93 415.212 278.969 694.182 10.42 0.000 1.000 0.136 0.294 3767.020 300.000 13.467 3 + 140000 1399.93 430.139 264.034 694.173 6.76 0.143 0.333 0.152 0.186 3902.444 300.000 8.851 3 + 150000 1499.93 431.425 262.795 694.221 4.58 0.000 1.000 0.159 0.370 3914.113 300.000 9.457 3 + 160000 1599.93 470.988 223.289 694.277 7.92 0.000 1.000 0.136 0.213 4273.047 300.000 12.023 3 + 170000 1699.93 470.966 223.921 694.887 5.63 0.000 1.000 0.182 0.256 4272.845 300.000 9.426 3 + 180000 1799.93 445.975 248.794 694.769 7.08 0.143 0.000 0.136 0.309 4046.113 300.000 10.644 3 + 190000 1899.93 457.965 237.018 694.983 8.67 0.071 0.000 0.136 0.437 4154.893 300.000 11.988 3 + 200000 1999.93 476.257 218.736 694.993 10.38 0.000 NaN NaN 0.172 4320.850 300.000 13.008 3 + 210000 2099.93 450.131 243.837 693.968 6.99 0.071 0.800 0.191 0.160 4083.817 300.000 8.698 3 + 220000 2199.93 439.730 253.787 693.518 7.06 0.071 0.500 0.159 0.427 3989.462 300.000 10.718 3 + 230000 2299.93 459.894 233.347 693.241 8.63 0.000 1.000 0.136 0.243 4172.400 300.000 11.567 3 + 240000 2399.93 451.707 241.653 693.360 9.63 0.000 1.000 0.182 0.352 4098.122 300.000 12.177 3 + 250000 2499.93 440.285 252.787 693.073 10.58 0.000 1.000 0.136 0.255 3994.497 300.000 14.072 3 + 260000 2599.93 443.036 250.104 693.140 7.59 0.000 1.000 0.136 0.308 4019.449 300.000 10.198 3 + 270000 2699.93 476.583 217.394 693.976 7.02 0.000 1.000 0.273 0.219 4323.804 300.000 10.113 3 + 280000 2799.93 466.683 228.774 695.456 8.33 0.000 NaN NaN 0.360 4233.987 300.000 12.954 3 + 290000 2899.93 457.949 237.147 695.096 6.53 0.000 1.000 0.182 0.334 4154.751 300.000 8.957 3 + 300000 2999.93 462.698 232.464 695.162 6.21 0.071 0.000 0.136 0.367 4197.834 300.000 10.241 3 + 310000 3099.93 441.979 253.855 695.834 9.33 0.000 NaN NaN 0.197 4009.860 300.000 12.220 3 + 320000 3199.93 465.401 230.788 696.189 7.81 0.000 NaN NaN 0.284 4222.359 300.000 10.496 3 + 330000 3299.93 457.097 238.779 695.876 8.40 0.000 1.000 0.136 0.193 4147.021 300.000 12.617 3 + 340000 3399.93 462.366 232.634 695.001 5.75 0.071 0.750 0.193 0.276 4194.827 300.000 9.483 3 + 350000 3499.93 374.523 320.950 695.473 7.03 0.071 0.500 0.273 0.385 3397.863 300.000 10.458 3 + 360000 3599.92 451.446 244.586 696.032 8.84 0.071 0.500 0.136 0.415 4095.755 300.000 12.947 3 + 370000 3699.91 467.455 229.900 697.355 6.73 0.000 1.000 0.182 0.460 4240.990 300.000 10.032 3 + 380000 3799.91 484.343 214.907 699.250 10.28 0.000 NaN NaN 0.302 4394.208 300.000 13.270 3 + 390000 3899.91 449.779 248.534 698.313 6.71 0.071 0.667 0.182 0.417 4080.628 300.000 10.509 3 + 400000 3999.91 473.873 223.623 697.496 9.06 0.000 NaN NaN 0.415 4299.219 300.000 13.002 3 + 410000 4099.91 429.427 267.780 697.207 8.53 0.000 1.000 0.182 0.199 3895.988 300.000 11.761 3 + 420000 4199.91 431.224 265.643 696.867 7.58 0.000 NaN NaN 0.253 3912.285 300.000 10.903 3 + 430000 4299.91 423.062 273.818 696.880 7.06 0.000 1.000 0.159 0.215 3838.236 300.000 10.693 3 + 440000 4399.90 404.184 293.772 697.956 7.28 0.071 0.500 0.159 0.313 3666.966 300.000 11.224 3 + 450000 4499.90 415.200 282.340 697.539 6.89 0.000 1.000 0.159 0.322 3766.907 300.000 10.524 3 + 460000 4599.90 412.517 284.664 697.181 8.68 0.071 0.000 0.136 0.422 3742.564 300.000 12.319 3 + 470000 4699.89 398.457 298.723 697.180 5.83 0.000 NaN NaN 0.336 3615.012 300.000 10.907 3 + 480000 4799.89 496.416 201.450 697.866 8.16 0.000 NaN NaN 0.235 4503.742 300.000 12.066 3 + 490000 4899.89 430.175 267.019 697.194 10.88 0.071 0.500 0.227 0.124 3902.770 300.000 14.695 3 + 500000 4999.88 472.516 274.613 747.128 6.69 0.000 1.000 0.136 0.178 4286.906 300.000 10.331 3 + 510000 5099.88 475.032 272.261 747.293 8.25 0.000 NaN NaN 0.328 4309.736 300.000 11.003 3 + 520000 5199.88 523.064 225.605 748.669 8.53 0.000 1.000 0.182 0.339 4745.505 300.000 11.741 3 + 530000 5299.87 540.586 212.479 753.066 6.43 0.000 1.000 0.136 0.197 4904.476 300.000 11.041 3 + 540000 5399.87 504.015 248.430 752.445 6.18 0.071 0.750 0.182 0.635 4572.689 300.000 8.786 3 + 550000 5499.86 474.023 280.368 754.391 5.97 0.000 1.000 0.136 0.594 4300.581 300.000 10.885 3 + 560000 5599.86 554.210 200.136 754.346 7.82 0.000 NaN NaN 0.235 5028.080 300.000 10.973 3 + 570000 5699.85 434.884 320.478 755.362 7.18 0.000 1.000 0.136 0.142 3945.495 300.000 9.951 3 + 580000 5799.84 497.644 257.379 755.023 7.54 0.071 0.500 0.205 0.535 4514.886 300.000 10.020 3 + 590000 5899.84 495.909 259.311 755.220 8.09 0.000 NaN NaN 0.121 4499.145 300.000 10.348 3 + 600000 5999.84 490.975 265.127 756.102 6.91 0.000 1.000 0.182 0.335 4454.374 300.000 9.595 3 + 610000 6099.84 529.946 226.177 756.122 8.47 0.000 1.000 0.288 0.322 4807.940 300.000 12.021 3 + 620000 6199.84 544.304 211.603 755.907 6.06 0.000 1.000 0.326 0.214 4938.208 300.000 7.105 3 + 630000 6299.84 489.171 266.617 755.787 7.51 0.000 NaN NaN 0.174 4438.010 300.000 11.734 3 + 640000 6399.84 522.015 233.884 755.899 7.75 0.071 0.667 0.152 0.139 4735.993 300.000 11.681 3 + 650000 6499.84 463.786 292.312 756.098 5.42 0.071 0.750 0.205 0.310 4207.709 300.000 9.156 3 + 660000 6599.84 406.718 349.786 756.504 6.46 0.000 1.000 0.318 0.263 3689.957 300.000 9.707 3 + 670000 6699.84 460.502 295.977 756.479 9.37 0.000 NaN NaN 0.424 4177.912 300.000 12.877 3 + 680000 6799.84 531.291 223.099 754.390 4.81 0.000 NaN NaN 0.234 4820.148 300.000 9.355 3 + 690000 6899.84 402.823 351.414 754.237 8.20 0.071 0.500 0.136 0.258 3654.616 300.000 10.877 3 + 700000 6999.84 450.559 303.408 753.967 5.86 0.000 1.000 0.216 0.382 4087.708 300.000 8.534 3 + 710000 7099.84 532.980 221.486 754.466 8.57 0.000 NaN NaN 0.202 4835.473 300.000 11.836 3 + 720000 7199.82 489.332 265.645 754.977 8.13 0.000 1.000 0.258 0.205 4439.476 300.000 10.822 3 + 730000 7299.82 443.581 311.521 755.102 8.57 0.000 NaN NaN 0.269 4024.392 300.000 12.434 3 + 740000 7399.82 486.431 268.218 754.648 7.60 0.000 NaN NaN 0.325 4413.149 300.000 11.520 3 + 750000 7499.82 525.403 230.146 755.548 6.94 0.000 1.000 0.167 0.259 4766.724 300.000 9.589 3 + 760000 7599.82 477.650 277.908 755.559 6.84 0.071 0.800 0.182 0.253 4333.490 300.000 9.939 3 + 770000 7699.82 459.008 298.749 757.756 5.34 0.000 1.000 0.227 0.284 4164.355 300.000 8.995 3 + 780000 7799.82 495.156 261.567 756.723 6.06 0.143 0.333 0.167 0.252 4492.307 300.000 10.220 3 + 790000 7899.82 502.579 254.325 756.903 9.42 0.071 0.000 0.136 0.240 4559.654 300.000 12.276 3 + 800000 7999.82 472.303 285.504 757.807 6.16 0.071 0.000 0.136 0.151 4284.978 300.000 10.638 3 + 810000 8099.82 506.282 251.194 757.476 9.19 0.000 NaN NaN 0.322 4593.253 300.000 12.635 3 + 820000 8199.82 499.773 255.520 755.293 8.17 0.071 0.500 0.136 0.338 4534.201 300.000 10.353 3 + 830000 8299.82 463.216 292.409 755.624 6.83 0.071 0.000 0.136 0.207 4202.534 300.000 10.537 3 + 840000 8399.82 567.705 187.811 755.516 6.98 0.000 NaN NaN 0.265 5150.513 300.000 9.226 3 + 850000 8499.82 503.879 252.030 755.909 6.96 0.000 1.000 0.136 0.180 4571.447 300.000 11.168 3 + 860000 8599.82 534.381 221.804 756.186 5.50 0.000 1.000 0.136 0.258 4848.184 300.000 10.579 3 + 870000 8699.82 434.887 321.005 755.892 6.74 0.000 1.000 0.273 0.176 3945.519 300.000 10.302 3 + 880000 8799.82 491.337 264.319 755.656 6.14 0.071 0.500 0.159 0.323 4457.664 300.000 10.687 3 + 890000 8899.80 444.350 312.527 756.877 9.33 0.071 0.000 0.136 0.198 4031.373 300.000 12.533 3 + 900000 8999.80 449.878 306.773 756.651 6.22 0.143 0.667 0.197 0.163 4081.523 300.000 9.308 3 + 910000 9099.77 510.493 244.207 754.700 9.00 0.000 NaN NaN 0.217 4631.452 300.000 13.019 3 + 920000 9199.77 513.729 241.295 755.024 6.40 0.071 0.500 0.136 0.357 4660.817 300.000 10.403 3 + 930000 9299.77 498.227 256.785 755.011 7.66 0.143 0.667 0.189 0.239 4520.169 300.000 10.565 3 + 940000 9399.77 424.615 330.369 754.984 6.81 0.000 1.000 0.205 0.172 3852.323 300.000 10.270 3 + 950000 9499.77 413.020 343.756 756.776 5.31 0.000 1.000 0.818 0.154 3747.130 300.000 7.756 3 + 960000 9599.77 519.137 237.150 756.286 9.56 0.071 0.500 0.159 0.423 4709.875 300.000 12.299 3 + 970000 9699.76 498.605 257.117 755.722 8.29 0.000 NaN NaN 0.231 4523.599 300.000 11.397 3 + 980000 9799.75 477.250 263.196 740.445 5.75 0.071 0.000 0.136 0.181 4329.857 300.000 10.202 3 + 990000 9899.75 453.587 286.797 740.384 6.40 0.000 1.000 0.159 0.227 4115.180 300.000 10.485 3 + 1000000 9999.75 392.186 348.510 740.696 6.54 0.000 1.000 0.167 0.291 3558.110 300.000 9.973 3 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat index 22c1cf7..cbf8180 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat @@ -1,101 +1,101 @@ - 0 0.00 28.286 24.828 53.114 12.87 0.000 NaN NaN 0.708 256.624 300.000 15.552 4 - 10000 1000.00 120.223 74.678 194.900 7.83 0.000 1.000 0.227 1.742 1090.723 300.000 11.066 4 - 20000 2000.00 196.340 127.239 323.579 7.85 0.000 1.000 0.182 1.663 1781.296 300.000 9.506 4 - 30000 3000.00 850.397 259.592 1109.989 6.00 0.000 NaN NaN 4.764 7715.240 300.000 9.715 4 - 40000 4000.00 924.573 405.233 1329.806 5.89 0.000 1.000 0.227 5.900 8388.206 300.000 10.043 4 - 50000 5000.00 977.377 651.528 1628.905 7.62 0.071 0.000 0.136 6.653 8867.270 300.000 11.973 4 - 60000 6000.00 1114.115 539.402 1653.517 7.09 0.000 1.000 0.136 4.989 10107.825 300.000 10.460 4 - 70000 7000.00 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1.000 0.523 0.244 4324.973 300.000 8.434 5 + 210000 2099.94 463.276 227.198 690.474 7.99 0.071 0.000 0.136 0.373 4203.083 300.000 12.452 5 + 220000 2199.93 479.891 212.020 691.911 6.82 0.000 1.000 0.182 0.373 4353.822 300.000 11.064 5 + 230000 2299.93 400.932 290.968 691.899 7.28 0.000 1.000 0.197 0.434 3637.459 300.000 10.831 5 + 240000 2399.93 482.073 211.999 694.072 4.65 0.071 0.800 0.291 0.294 4373.613 300.000 7.879 5 + 250000 2499.93 435.245 258.744 693.990 11.67 0.000 NaN NaN 0.248 3948.771 300.000 14.788 5 + 260000 2599.93 414.544 280.872 695.417 5.74 0.000 1.000 0.307 0.321 3760.962 300.000 8.057 5 + 270000 2699.93 406.796 289.523 696.319 7.30 0.000 1.000 0.136 0.264 3690.665 300.000 10.006 5 + 280000 2799.93 477.934 219.498 697.432 6.62 0.000 1.000 0.295 0.331 4336.066 300.000 10.966 5 + 290000 2899.93 479.079 217.540 696.618 6.79 0.000 1.000 0.182 0.294 4346.449 300.000 9.132 5 + 300000 2999.93 487.193 209.408 696.601 6.91 0.000 NaN NaN 0.180 4420.067 300.000 11.078 5 + 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5199.87 450.382 248.553 698.935 8.88 0.000 1.000 0.182 0.309 4086.100 300.000 11.846 5 + 530000 5299.87 443.714 253.772 697.485 5.97 0.000 1.000 0.242 0.253 4025.598 300.000 8.310 5 + 540000 5399.87 406.835 291.307 698.142 8.76 0.143 0.333 0.182 0.226 3691.018 300.000 11.079 5 + 550000 5499.87 446.161 251.598 697.760 6.73 0.071 0.667 0.136 0.234 4047.805 300.000 10.092 5 + 560000 5599.87 431.122 266.777 697.899 6.41 0.000 NaN NaN 0.135 3911.363 300.000 10.890 5 + 570000 5699.87 433.537 262.170 695.707 6.00 0.000 1.000 0.136 0.196 3933.271 300.000 10.322 5 + 580000 5799.87 479.889 215.280 695.168 7.00 0.000 1.000 0.136 0.287 4353.799 300.000 10.971 5 + 590000 5899.87 465.812 229.773 695.585 5.69 0.071 0.667 0.318 0.369 4226.084 300.000 8.091 5 + 600000 5999.87 422.997 272.669 695.666 9.03 0.071 0.667 0.136 0.330 3837.645 300.000 12.917 5 + 610000 6099.87 437.731 256.547 694.278 6.50 0.000 1.000 0.159 0.199 3971.322 300.000 10.526 5 + 620000 6199.87 410.642 284.357 694.999 6.20 0.000 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437.867 256.874 694.741 5.78 0.000 NaN NaN 0.305 3972.552 300.000 9.284 5 + 740000 7399.85 387.734 306.782 694.517 8.56 0.000 NaN NaN 0.376 3517.727 300.000 12.739 5 + 750000 7499.85 474.907 222.180 697.087 5.71 0.143 0.667 0.174 0.277 4308.600 300.000 9.306 5 + 760000 7599.85 429.110 268.298 697.408 8.87 0.071 0.667 0.182 0.250 3893.109 300.000 12.458 5 + 770000 7699.85 422.266 274.832 697.098 7.24 0.000 1.000 0.288 0.147 3831.017 300.000 9.564 5 + 780000 7799.85 431.144 265.879 697.023 7.47 0.071 0.500 0.136 0.252 3911.561 300.000 10.688 5 + 790000 7899.85 440.021 259.601 699.622 7.83 0.000 NaN NaN 0.231 3992.098 300.000 12.046 5 + 800000 7999.85 427.752 271.607 699.359 4.88 0.143 0.714 0.292 0.467 3880.783 300.000 7.634 5 + 810000 8099.84 504.245 200.619 704.864 5.78 0.071 0.750 0.205 0.260 4574.775 300.000 9.416 5 + 820000 8199.84 438.681 266.189 704.870 8.54 0.000 1.000 0.250 0.190 3979.940 300.000 12.051 5 + 830000 8299.84 439.066 264.814 703.880 6.51 0.000 1.000 0.364 0.203 3983.437 300.000 9.417 5 + 840000 8399.84 444.937 259.318 704.255 7.45 0.000 1.000 0.182 0.271 4036.701 300.000 11.359 5 + 850000 8499.84 464.599 240.008 704.607 6.93 0.000 1.000 0.136 0.266 4215.083 300.000 11.495 5 + 860000 8599.84 467.822 237.331 705.153 7.04 0.071 0.000 0.136 0.504 4244.325 300.000 9.857 5 + 870000 8699.84 466.296 238.924 705.221 9.35 0.000 NaN NaN 0.304 4230.480 300.000 12.217 5 + 880000 8799.82 515.307 190.533 705.840 6.26 0.071 0.750 0.205 0.322 4675.136 300.000 9.611 5 + 890000 8899.81 381.768 323.137 704.906 7.79 0.000 1.000 0.136 0.246 3463.598 300.000 11.705 5 + 900000 8999.81 469.310 236.085 705.395 6.02 0.000 NaN NaN 0.535 4257.826 300.000 9.994 5 + 910000 9099.81 476.395 228.618 705.013 9.89 0.071 0.667 0.152 0.143 4322.100 300.000 12.664 5 + 920000 9199.81 436.236 267.870 704.106 9.07 0.000 NaN NaN 0.334 3957.757 300.000 11.872 5 + 930000 9299.81 466.543 237.739 704.282 7.79 0.000 NaN NaN 0.318 4232.716 300.000 10.188 5 + 940000 9399.81 487.335 217.807 705.143 6.22 0.000 NaN NaN 0.391 4421.358 300.000 9.715 5 + 950000 9499.81 473.365 232.207 705.571 10.56 0.000 NaN NaN 0.279 4294.607 300.000 14.010 5 + 960000 9599.81 474.041 231.392 705.432 9.19 0.000 1.000 0.159 0.276 4300.744 300.000 12.660 5 + 970000 9699.81 444.233 260.916 705.150 7.87 0.000 1.000 0.136 0.220 4030.313 300.000 10.156 5 + 980000 9799.80 492.188 213.810 705.998 4.44 0.071 0.500 0.136 0.274 4465.386 300.000 9.406 5 + 990000 9899.80 483.493 222.439 705.932 8.42 0.000 NaN NaN 0.231 4386.496 300.000 12.891 5 + 1000000 9999.80 405.263 299.112 704.375 7.92 0.000 1.000 0.409 0.308 3676.756 300.000 10.273 5 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat index 8801c6d..2394159 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat @@ -1,101 +1,101 @@ - 0 0.00 35.724 24.828 60.552 12.87 0.000 NaN NaN 0.708 324.108 300.000 15.552 6 - 10000 1000.00 194.771 119.518 314.289 7.47 0.000 1.000 0.136 1.498 1767.061 300.000 12.117 6 - 20000 2000.00 670.329 199.483 869.812 7.19 0.143 0.500 0.193 1.959 6081.573 300.000 10.879 6 - 30000 3000.00 940.311 468.921 1409.232 8.09 0.000 1.000 0.159 4.728 8530.985 300.000 11.198 6 - 40000 4000.00 825.727 699.536 1525.264 7.10 0.071 0.500 0.136 3.035 7491.425 300.000 10.166 6 - 50000 5000.00 913.991 611.837 1525.828 6.00 0.143 0.667 0.189 7.789 8292.202 300.000 9.023 6 - 60000 6000.00 923.583 475.317 1398.900 9.23 0.071 0.500 0.182 4.235 8379.222 300.000 11.702 6 - 70000 7000.00 1037.335 660.078 1697.413 5.98 0.071 0.667 0.197 5.573 9411.237 300.000 8.810 6 - 80000 8000.00 1060.997 538.311 1599.308 10.31 0.000 NaN NaN 7.865 9625.913 300.000 13.409 6 - 90000 9000.00 1072.072 722.528 1794.599 7.35 0.143 0.333 0.152 2.282 9726.388 300.000 10.615 6 - 100000 10000.00 1187.358 676.129 1863.487 7.51 0.000 1.000 0.205 2.708 10772.327 300.000 11.133 6 - 110000 11000.00 1054.224 620.549 1674.774 9.43 0.000 1.000 0.386 7.639 9564.467 300.000 11.686 6 - 120000 12000.00 1136.169 445.192 1581.361 5.01 0.000 1.000 0.273 3.548 10307.909 300.000 8.100 6 - 130000 13000.00 1246.404 552.299 1798.702 5.05 0.000 1.000 0.159 3.909 11308.018 300.000 7.956 6 - 140000 14000.00 1320.989 496.896 1817.886 7.50 0.071 0.500 0.159 2.534 11984.696 300.000 11.004 6 - 150000 15000.00 1068.103 557.893 1625.996 5.21 0.214 0.000 0.152 4.248 9690.384 300.000 9.019 6 - 160000 16000.00 1170.988 484.356 1655.345 8.58 0.143 0.000 0.136 3.136 10623.810 300.000 12.769 6 - 170000 17000.00 872.029 445.322 1317.351 5.69 0.000 1.000 0.591 4.423 7911.497 300.000 8.751 6 - 180000 18000.00 1069.279 472.221 1541.499 7.11 0.000 1.000 0.136 1.979 9701.048 300.000 10.915 6 - 190000 19000.00 1070.940 567.888 1638.827 6.63 0.000 1.000 0.136 2.733 9716.119 300.000 10.946 6 - 200000 20000.00 1115.259 413.702 1528.960 7.74 0.000 1.000 0.136 4.848 10118.202 300.000 9.006 6 - 210000 21000.00 1017.572 460.465 1478.036 6.48 0.071 0.500 0.136 4.111 9231.937 300.000 8.594 6 - 220000 22000.00 1336.693 535.035 1871.729 6.63 0.071 0.500 0.159 3.240 12127.173 300.000 10.784 6 - 230000 23000.00 914.561 421.782 1336.343 6.38 0.000 1.000 0.159 4.534 8297.371 300.000 9.492 6 - 240000 24000.00 876.553 620.733 1497.286 5.08 0.000 1.000 0.136 7.070 7952.545 300.000 8.052 6 - 250000 25000.00 1102.718 624.382 1727.101 8.86 0.000 1.000 0.197 3.820 10004.431 300.000 12.393 6 - 260000 26000.00 950.118 532.472 1482.590 8.79 0.000 1.000 0.295 4.708 8619.958 300.000 12.459 6 - 270000 27000.00 960.171 604.063 1564.234 6.18 0.000 NaN NaN 2.760 8711.169 300.000 10.838 6 - 280000 28000.00 1141.043 357.713 1498.757 8.08 0.000 1.000 0.136 1.913 10352.136 300.000 10.420 6 - 290000 29000.00 1166.806 498.037 1664.843 7.34 0.071 0.500 0.136 1.979 10585.865 300.000 12.258 6 - 300000 30000.00 1331.848 482.141 1813.989 5.56 0.071 0.000 0.136 2.750 12083.211 300.000 10.320 6 - 310000 31000.00 848.652 743.095 1591.748 9.54 0.000 1.000 0.182 5.875 7699.413 300.000 12.834 6 - 320000 32000.00 1111.788 745.007 1856.795 4.80 0.071 0.750 0.205 0.508 10086.715 300.000 9.728 6 - 330000 33000.00 1138.065 557.165 1695.230 9.27 0.071 0.000 0.136 4.482 10325.115 300.000 12.896 6 - 340000 34000.00 990.725 555.898 1546.623 5.13 0.000 1.000 0.318 3.108 8988.368 300.000 9.013 6 - 350000 35000.00 1032.299 589.050 1621.349 10.46 0.000 1.000 0.136 3.315 9365.546 300.000 13.383 6 - 360000 36000.00 1192.794 592.920 1785.713 9.94 0.000 NaN NaN 3.761 10821.643 300.000 13.335 6 - 370000 37000.00 1144.181 609.813 1753.994 4.88 0.000 1.000 0.136 4.710 10380.602 300.000 9.849 6 - 380000 38000.00 962.480 782.448 1744.927 5.39 0.000 1.000 0.227 4.754 8732.113 300.000 8.741 6 - 390000 39000.00 1052.518 455.427 1507.945 6.19 0.000 1.000 0.152 3.179 9548.990 300.000 9.508 6 - 400000 40000.00 891.251 637.955 1529.206 8.79 0.000 1.000 0.167 7.002 8085.892 300.000 10.693 6 - 410000 41000.00 945.914 736.474 1682.388 11.17 0.000 NaN NaN 8.931 8581.823 300.000 14.540 6 - 420000 42000.00 1132.082 521.980 1654.063 8.42 0.000 1.000 0.173 0.913 10270.837 300.000 11.173 6 - 430000 43000.00 1154.392 699.874 1854.267 7.08 0.071 0.750 0.182 2.757 10473.244 300.000 10.932 6 - 440000 44000.00 1150.836 437.785 1588.621 8.25 0.000 1.000 0.227 4.132 10440.978 300.000 10.238 6 - 450000 45000.00 1081.216 528.247 1609.463 7.12 0.071 0.667 0.227 4.572 9809.349 300.000 10.207 6 - 460000 46000.00 1029.791 654.069 1683.860 5.73 0.000 1.000 0.136 3.526 9342.798 300.000 8.505 6 - 470000 47000.00 1012.544 472.502 1485.046 8.08 0.000 1.000 0.182 5.070 9186.327 300.000 11.893 6 - 480000 48000.00 1071.113 571.562 1642.675 8.85 0.000 1.000 0.136 3.039 9717.694 300.000 12.602 6 - 490000 49000.00 1130.591 576.012 1706.603 7.67 0.000 1.000 0.152 0.658 10257.303 300.000 9.908 6 - 500000 50000.00 864.095 554.866 1418.961 7.30 0.071 0.750 0.182 4.552 7839.515 300.000 9.382 6 - 510000 51000.00 1046.851 558.937 1605.788 6.08 0.000 1.000 0.182 5.885 9497.575 300.000 10.158 6 - 520000 52000.00 872.882 593.499 1466.381 8.90 0.000 1.000 0.273 4.036 7919.236 300.000 11.275 6 - 530000 53000.00 910.073 667.941 1578.014 4.57 0.071 0.500 0.295 3.952 8256.653 300.000 8.556 6 - 540000 54000.00 1244.297 437.379 1681.676 6.50 0.000 1.000 0.182 4.096 11288.905 300.000 10.830 6 - 550000 55000.00 1101.052 594.627 1695.679 6.62 0.000 NaN NaN 6.057 9989.313 300.000 9.551 6 - 560000 56000.00 1160.117 471.359 1631.477 8.13 0.000 1.000 0.182 3.732 10525.183 300.000 11.410 6 - 570000 57000.00 1162.767 593.648 1756.416 7.58 0.000 1.000 0.136 3.462 10549.226 300.000 11.418 6 - 580000 58000.00 1144.477 496.708 1641.184 7.40 0.071 0.667 0.212 5.252 10383.285 300.000 11.068 6 - 590000 59000.00 1129.615 541.382 1670.997 11.36 0.000 NaN NaN 4.308 10248.452 300.000 14.440 6 - 600000 60000.00 907.126 520.609 1427.735 5.79 0.143 0.600 0.191 2.846 8229.919 300.000 9.174 6 - 610000 61000.00 767.033 606.778 1373.811 4.49 0.143 0.333 0.136 2.238 6958.921 300.000 8.867 6 - 620000 62000.00 1028.592 383.436 1412.028 6.66 0.000 NaN NaN 3.727 9331.917 300.000 11.358 6 - 630000 63000.00 961.045 707.922 1668.967 8.64 0.143 0.714 0.149 2.200 8719.096 300.000 11.720 6 - 640000 64000.00 1329.771 469.778 1799.550 12.18 0.000 1.000 0.136 0.908 12064.373 300.000 15.638 6 - 650000 65000.00 1144.165 549.677 1693.842 9.29 0.000 1.000 0.136 3.519 10380.455 300.000 12.695 6 - 660000 66000.00 1028.469 450.781 1479.250 5.07 0.071 0.750 0.193 3.780 9330.806 300.000 9.265 6 - 670000 67000.00 881.835 500.397 1382.233 9.31 0.000 1.000 0.136 5.213 8000.466 300.000 12.864 6 - 680000 68000.00 1078.582 534.216 1612.797 6.44 0.000 1.000 0.136 5.252 9785.451 300.000 10.221 6 - 690000 69000.00 1140.169 598.343 1738.512 6.76 0.000 1.000 0.170 2.486 10344.201 300.000 10.213 6 - 700000 70000.00 1153.441 542.785 1696.225 7.86 0.000 1.000 0.148 3.278 10464.612 300.000 11.160 6 - 710000 71000.00 981.490 520.437 1501.927 5.01 0.071 0.667 0.167 3.517 8904.584 300.000 8.877 6 - 720000 72000.00 1267.026 494.646 1761.672 6.63 0.214 0.500 0.189 5.772 11495.116 300.000 10.651 6 - 730000 73000.00 1340.350 476.904 1817.253 8.49 0.000 NaN NaN 1.880 12160.345 300.000 13.268 6 - 740000 74000.00 1045.790 575.744 1621.533 7.10 0.071 0.500 0.159 6.356 9487.944 300.000 10.743 6 - 750000 75000.00 833.834 652.185 1486.018 6.34 0.071 0.667 0.152 2.493 7564.971 300.000 7.755 6 - 760000 76000.00 1046.207 519.891 1566.097 5.95 0.071 0.750 0.182 5.051 9491.726 300.000 9.544 6 - 770000 77000.00 1020.121 516.980 1537.102 8.75 0.000 1.000 0.136 4.780 9255.066 300.000 10.279 6 - 780000 78000.00 1066.392 597.075 1663.468 7.74 0.214 0.250 0.148 3.782 9674.864 300.000 11.852 6 - 790000 79000.00 1134.399 482.703 1617.103 5.73 0.214 0.727 0.194 6.019 10291.855 300.000 8.986 6 - 800000 80000.00 1016.339 583.788 1600.126 8.82 0.143 0.500 0.159 4.671 9220.751 300.000 11.362 6 - 810000 81000.00 1016.379 430.491 1446.870 7.50 0.071 0.000 0.136 2.529 9221.116 300.000 11.780 6 - 820000 82000.00 1112.812 699.485 1812.297 7.24 0.071 0.500 0.136 3.597 10096.004 300.000 10.344 6 - 830000 83000.00 1253.040 400.421 1653.461 7.79 0.071 0.667 0.197 4.478 11368.224 300.000 9.994 6 - 840000 84000.00 1365.219 515.250 1880.469 7.22 0.000 1.000 0.182 4.226 12385.975 300.000 10.590 6 - 850000 85000.00 1080.171 624.577 1704.748 6.28 0.000 1.000 0.136 4.505 9799.870 300.000 8.253 6 - 860000 86000.00 1109.701 623.391 1733.092 7.47 0.071 0.667 0.167 4.662 10067.779 300.000 11.315 6 - 870000 87000.00 1037.677 511.219 1548.896 8.55 0.214 0.250 0.136 5.031 9414.340 300.000 11.579 6 - 880000 88000.00 1005.457 532.850 1538.308 7.67 0.000 1.000 0.182 5.547 9122.029 300.000 11.394 6 - 890000 89000.00 1289.544 607.859 1897.403 6.87 0.071 0.900 0.295 6.562 11699.411 300.000 7.166 6 - 900000 90000.00 1128.699 492.364 1621.063 6.57 0.000 1.000 0.205 2.895 10240.136 300.000 9.240 6 - 910000 91000.00 1036.926 418.383 1455.309 7.73 0.000 1.000 0.182 2.662 9407.531 300.000 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226.510 696.497 5.00 0.071 0.500 0.159 0.402 4263.960 300.000 8.903 6 + 20000 200.00 435.060 261.249 696.309 10.60 0.071 0.000 0.136 0.174 3947.089 300.000 13.822 6 + 30000 300.00 495.270 201.918 697.188 7.10 0.000 1.000 0.136 0.233 4493.343 300.000 9.850 6 + 40000 400.00 422.456 279.465 701.920 9.07 0.071 0.667 0.152 0.190 3832.736 300.000 12.632 6 + 50000 499.99 413.436 284.693 698.129 7.08 0.000 1.000 0.182 0.188 3750.906 300.000 9.730 6 + 60000 599.99 476.935 220.260 697.195 5.45 0.000 NaN NaN 0.201 4327.001 300.000 9.861 6 + 70000 699.99 506.568 190.676 697.244 8.42 0.000 NaN NaN 0.226 4595.850 300.000 12.453 6 + 80000 799.98 443.872 244.230 688.102 7.61 0.000 NaN NaN 0.722 4027.038 300.000 10.455 6 + 90000 899.98 452.794 235.943 688.737 9.93 0.071 0.000 0.136 0.362 4107.978 300.000 13.631 6 + 100000 999.98 414.926 272.936 687.862 6.52 0.000 NaN NaN 0.191 3764.425 300.000 10.599 6 + 110000 1099.98 393.981 293.844 687.825 7.99 0.000 1.000 0.250 0.237 3574.398 300.000 10.573 6 + 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0.000 1.000 0.227 0.199 3817.427 300.000 8.894 6 + 230000 2299.97 442.298 241.157 683.455 9.90 0.143 0.500 0.170 0.252 4012.752 300.000 11.811 6 + 240000 2399.97 485.864 198.041 683.905 7.38 0.000 NaN NaN 0.222 4408.012 300.000 11.023 6 + 250000 2499.97 473.126 207.785 680.911 5.99 0.000 NaN NaN 0.311 4292.444 300.000 9.454 6 + 260000 2599.97 459.667 219.895 679.562 8.14 0.143 0.333 0.152 0.208 4170.333 300.000 10.494 6 + 270000 2699.97 435.090 244.509 679.599 5.52 0.000 1.000 0.273 0.185 3947.363 300.000 9.285 6 + 280000 2799.97 432.167 247.186 679.354 9.97 0.000 NaN NaN 0.493 3920.847 300.000 12.399 6 + 290000 2899.97 445.187 235.874 681.061 7.20 0.143 0.800 0.232 0.321 4038.967 300.000 6.883 6 + 300000 2999.97 479.878 189.722 669.600 10.01 0.000 1.000 0.159 0.273 4353.697 300.000 13.130 6 + 310000 3099.97 462.965 206.689 669.654 7.96 0.000 1.000 0.136 0.220 4200.258 300.000 10.096 6 + 320000 3199.96 454.575 215.369 669.945 8.15 0.071 0.000 0.182 0.413 4124.141 300.000 11.983 6 + 330000 3299.95 391.682 284.819 676.502 6.37 0.000 1.000 0.136 0.242 3553.545 300.000 11.251 6 + 340000 3399.95 397.124 278.756 675.880 8.04 0.214 0.500 0.197 0.164 3602.917 300.000 10.808 6 + 350000 3499.94 514.279 152.962 667.241 6.95 0.071 0.750 0.205 0.481 4665.804 300.000 10.269 6 + 360000 3599.94 454.394 212.859 667.253 5.50 0.000 1.000 0.136 0.204 4122.500 300.000 8.515 6 + 370000 3699.94 449.437 217.223 666.660 6.90 0.071 0.857 0.182 0.429 4077.526 300.000 8.916 6 + 380000 3799.94 500.034 166.329 666.364 8.31 0.000 1.000 0.136 0.308 4536.567 300.000 11.271 6 + 390000 3899.94 384.843 281.663 666.506 5.75 0.071 0.667 0.182 0.122 3491.494 300.000 8.833 6 + 400000 3999.94 427.402 238.971 666.373 7.99 0.071 0.500 0.205 0.591 3877.614 300.000 11.464 6 + 410000 4099.94 467.279 199.205 666.484 6.68 0.071 0.875 0.295 0.197 4239.393 300.000 8.030 6 + 420000 4199.94 446.571 220.449 667.020 8.23 0.000 1.000 0.227 0.211 4051.520 300.000 12.287 6 + 430000 4299.93 457.399 211.088 668.487 5.55 0.071 0.667 0.303 0.184 4149.763 300.000 8.073 6 + 440000 4399.93 519.220 148.249 667.469 8.89 0.000 NaN NaN 0.169 4710.634 300.000 12.442 6 + 450000 4499.93 425.478 243.153 668.631 6.05 0.000 NaN NaN 0.217 3860.154 300.000 10.086 6 + 460000 4599.93 431.223 237.201 668.423 8.95 0.071 0.500 0.159 0.196 3912.275 300.000 12.375 6 + 470000 4699.93 426.328 242.401 668.729 5.38 0.000 NaN NaN 0.387 3867.869 300.000 8.443 6 + 480000 4799.93 449.689 219.419 669.108 11.21 0.071 0.500 0.136 0.306 4079.807 300.000 14.418 6 + 490000 4899.92 430.214 238.670 668.885 7.09 0.071 0.750 0.148 0.224 3903.128 300.000 9.371 6 + 500000 4999.92 403.159 265.520 668.679 8.60 0.000 NaN NaN 0.245 3657.667 300.000 12.030 6 + 510000 5099.92 454.443 214.255 668.698 8.79 0.000 NaN NaN 0.267 4122.943 300.000 12.185 6 + 520000 5199.92 496.156 171.469 667.625 5.61 0.000 NaN NaN 0.405 4501.383 300.000 9.879 6 + 530000 5299.91 417.440 252.823 670.263 6.63 0.000 NaN NaN 0.198 3787.231 300.000 11.027 6 + 540000 5399.91 446.117 224.010 670.127 5.51 0.000 NaN NaN 0.185 4047.403 300.000 10.176 6 + 550000 5499.91 433.480 236.465 669.944 7.93 0.000 1.000 0.136 0.322 3932.751 300.000 10.816 6 + 560000 5599.91 411.669 258.303 669.972 6.66 0.071 0.000 0.136 0.163 3734.874 300.000 10.727 6 + 570000 5699.91 462.832 207.185 670.017 7.53 0.143 0.333 0.152 0.182 4199.048 300.000 9.101 6 + 580000 5799.88 400.926 261.262 662.188 11.46 0.000 NaN NaN 0.166 3637.411 300.000 14.245 6 + 590000 5899.88 396.047 266.150 662.197 6.80 0.071 0.000 0.182 0.213 3593.141 300.000 8.339 6 + 600000 5999.88 407.415 254.231 661.645 5.51 0.000 NaN NaN 0.224 3696.279 300.000 10.045 6 + 610000 6099.88 440.273 218.586 658.859 8.87 0.143 0.500 0.159 0.194 3994.382 300.000 11.377 6 + 620000 6199.88 396.951 261.618 658.570 8.74 0.000 1.000 0.182 0.222 3601.349 300.000 11.935 6 + 630000 6299.88 390.307 269.059 659.366 7.59 0.000 1.000 0.136 0.330 3541.063 300.000 11.456 6 + 640000 6399.88 398.175 260.593 658.768 9.32 0.000 1.000 0.182 0.134 3612.446 300.000 11.603 6 + 650000 6499.88 471.011 188.501 659.513 5.48 0.143 0.333 0.212 0.268 4273.256 300.000 9.691 6 + 660000 6599.88 376.096 283.782 659.878 6.70 0.071 0.750 0.239 0.241 3412.133 300.000 10.035 6 + 670000 6699.88 349.186 310.820 660.007 6.45 0.071 0.000 0.136 0.427 3167.998 300.000 10.233 6 + 680000 6799.88 366.465 293.591 660.056 5.81 0.071 0.500 0.159 0.216 3324.764 300.000 10.175 6 + 690000 6899.88 389.699 270.053 659.752 9.26 0.000 1.000 0.136 0.189 3535.548 300.000 12.452 6 + 700000 6999.88 427.273 232.319 659.592 7.31 0.000 1.000 0.227 0.339 3876.438 300.000 9.658 6 + 710000 7099.88 397.153 262.655 659.808 7.00 0.000 NaN NaN 0.372 3603.181 300.000 10.918 6 + 720000 7199.88 419.828 240.486 660.314 8.73 0.000 1.000 0.227 0.263 3808.893 300.000 11.620 6 + 730000 7299.87 431.436 229.523 660.959 8.63 0.000 NaN NaN 0.490 3914.208 300.000 13.183 6 + 740000 7399.87 437.938 222.954 660.892 7.43 0.000 1.000 0.288 0.088 3973.203 300.000 10.891 6 + 750000 7499.87 389.111 270.880 659.991 7.06 0.071 0.500 0.182 0.205 3530.217 300.000 9.326 6 + 760000 7599.87 478.449 181.986 660.436 11.59 0.000 1.000 0.136 0.344 4340.738 300.000 14.235 6 + 770000 7699.87 397.322 263.153 660.475 10.88 0.071 0.000 0.136 0.302 3604.712 300.000 14.635 6 + 780000 7799.87 463.430 196.828 660.259 7.32 0.000 1.000 0.159 0.460 4204.479 300.000 11.441 6 + 790000 7899.87 453.444 206.457 659.901 8.67 0.000 1.000 0.136 0.251 4113.880 300.000 11.337 6 + 800000 7999.87 444.667 215.576 660.243 9.84 0.000 NaN NaN 0.210 4034.248 300.000 12.865 6 + 810000 8099.86 440.993 215.415 656.409 5.93 0.000 NaN NaN 0.493 4000.921 300.000 11.101 6 + 820000 8199.86 414.582 241.117 655.698 6.84 0.000 1.000 0.273 0.286 3761.298 300.000 10.599 6 + 830000 8299.86 388.245 267.138 655.383 11.60 0.000 NaN NaN 0.213 3522.357 300.000 15.465 6 + 840000 8399.86 443.040 212.511 655.551 7.61 0.143 0.714 0.279 0.245 4019.486 300.000 8.374 6 + 850000 8499.86 414.273 241.429 655.702 8.41 0.000 1.000 0.136 0.194 3758.502 300.000 12.802 6 + 860000 8599.86 361.451 294.216 655.668 8.45 0.000 NaN NaN 0.285 3279.274 300.000 11.574 6 + 870000 8699.86 414.684 243.121 657.806 7.70 0.000 1.000 0.182 0.357 3762.229 300.000 11.346 6 + 880000 8799.86 466.512 191.502 658.014 11.63 0.071 0.500 0.159 0.255 4232.439 300.000 14.817 6 + 890000 8899.86 427.776 230.163 657.939 7.33 0.000 1.000 0.386 0.313 3881.006 300.000 10.507 6 + 900000 8999.86 433.185 224.553 657.738 5.54 0.071 0.500 0.227 0.182 3930.076 300.000 8.823 6 + 910000 9099.86 417.565 238.969 656.534 10.21 0.000 1.000 0.136 0.282 3788.367 300.000 12.691 6 + 920000 9199.86 447.884 208.562 656.447 7.16 0.071 0.000 0.227 0.152 4063.439 300.000 9.636 6 + 930000 9299.86 428.081 227.895 655.976 8.39 0.000 1.000 0.136 0.256 3883.770 300.000 12.278 6 + 940000 9399.86 442.103 214.537 656.640 8.58 0.143 0.500 0.182 0.229 4010.983 300.000 10.275 6 + 950000 9499.86 400.257 256.345 656.601 8.64 0.000 NaN NaN 0.335 3631.337 300.000 12.223 6 + 960000 9599.86 414.013 242.127 656.140 6.36 0.000 1.000 0.545 0.176 3756.139 300.000 8.750 6 + 970000 9699.86 379.189 279.971 659.160 9.65 0.143 0.600 0.164 0.160 3440.198 300.000 12.099 6 + 980000 9799.86 461.908 196.908 658.816 8.03 0.143 0.333 0.182 0.143 4190.667 300.000 11.325 6 + 990000 9899.86 423.927 235.439 659.366 8.63 0.071 0.500 0.136 0.213 3846.082 300.000 11.674 6 + 1000000 9999.86 410.876 248.595 659.471 7.69 0.000 1.000 0.136 0.316 3727.678 300.000 11.575 6 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB007.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB007.stat index 98ebc2f..8cdb2bd 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB007.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB007.stat @@ -1,101 +1,101 @@ - 0 0.00 37.313 24.828 62.141 12.87 0.000 NaN NaN 0.708 338.523 300.000 15.552 7 - 10000 1000.00 146.812 51.816 198.628 9.36 0.000 1.000 0.136 2.369 1331.957 300.000 12.664 7 - 20000 2000.00 458.596 261.272 719.868 4.92 0.000 1.000 0.295 2.407 4160.615 300.000 8.026 7 - 30000 3000.00 992.707 453.712 1446.420 6.38 0.000 NaN NaN 3.700 9006.352 300.000 9.668 7 - 40000 4000.00 1270.374 540.043 1810.417 8.52 0.000 NaN NaN 5.959 11525.489 300.000 13.454 7 - 50000 5000.00 1181.515 439.339 1620.855 6.72 0.000 NaN NaN 3.241 10719.319 300.000 10.729 7 - 60000 6000.00 1121.706 521.927 1643.632 5.89 0.071 0.800 0.273 4.019 10176.693 300.000 6.702 7 - 70000 7000.00 1212.998 546.540 1759.537 7.58 0.071 0.667 0.242 9.599 11004.941 300.000 10.611 7 - 80000 8000.00 1162.547 728.916 1891.463 5.75 0.000 1.000 0.136 6.625 10547.228 300.000 10.254 7 - 90000 9000.00 1359.174 425.122 1784.296 6.32 0.214 0.625 0.193 5.534 12331.131 300.000 7.454 7 - 100000 10000.00 1404.748 631.890 2036.638 8.03 0.000 1.000 0.189 4.683 12744.599 300.000 11.730 7 - 110000 11000.00 1133.141 577.704 1710.846 7.11 0.071 0.800 0.291 2.778 10280.445 300.000 9.203 7 - 120000 12000.00 1047.042 510.543 1557.585 7.67 0.000 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10127.679 300.000 10.737 7 - 230000 23000.00 1114.840 465.496 1580.336 9.53 0.071 0.750 0.182 3.834 10114.404 300.000 12.676 7 - 240000 24000.00 1013.429 581.008 1594.437 4.67 0.071 0.750 0.193 5.597 9194.354 300.000 7.814 7 - 250000 25000.00 1023.452 525.620 1549.072 6.50 0.000 NaN NaN 3.563 9285.288 300.000 9.460 7 - 260000 26000.00 1180.540 677.589 1858.129 9.32 0.071 0.500 0.136 7.735 10710.466 300.000 12.585 7 - 270000 27000.00 998.884 612.465 1611.349 9.63 0.000 1.000 0.159 6.187 9062.394 300.000 13.196 7 - 280000 28000.00 1197.428 664.358 1861.786 6.43 0.000 1.000 0.277 3.431 10863.690 300.000 7.681 7 - 290000 29000.00 1041.708 704.293 1746.001 10.11 0.000 1.000 0.159 3.898 9450.912 300.000 12.870 7 - 300000 30000.00 1264.769 672.641 1937.411 8.58 0.000 1.000 0.273 3.815 11474.640 300.000 11.664 7 - 310000 31000.00 947.673 640.280 1587.952 6.67 0.071 0.500 0.136 6.574 8597.775 300.000 11.010 7 - 320000 32000.00 890.547 530.209 1420.756 6.19 0.143 0.778 0.222 5.391 8079.504 300.000 9.149 7 - 330000 33000.00 1047.528 546.022 1593.550 7.46 0.000 1.000 0.136 3.449 9503.718 300.000 11.616 7 - 340000 34000.00 1098.527 450.001 1548.527 9.01 0.071 0.000 0.136 6.082 9966.402 300.000 12.435 7 - 350000 35000.00 1026.091 430.838 1456.929 5.49 0.071 0.500 0.227 3.671 9309.227 300.000 9.188 7 - 360000 36000.00 1255.725 470.573 1726.298 8.30 0.000 1.000 0.227 8.556 11392.588 300.000 9.960 7 - 370000 37000.00 1115.162 684.458 1799.620 9.09 0.000 1.000 0.136 2.327 10117.322 300.000 11.453 7 - 380000 38000.00 945.415 698.923 1644.338 5.60 0.000 1.000 0.148 0.382 8577.296 300.000 8.401 7 - 390000 39000.00 872.345 482.426 1354.771 5.15 0.000 1.000 0.182 3.767 7914.366 300.000 8.942 7 - 400000 40000.00 1034.306 414.519 1448.825 8.36 0.071 0.500 0.136 4.275 9383.758 300.000 12.145 7 - 410000 41000.00 1183.617 490.904 1674.522 9.32 0.000 NaN NaN 3.885 10738.388 300.000 13.308 7 - 420000 42000.00 966.890 583.488 1550.379 6.94 0.000 1.000 0.136 3.913 8772.129 300.000 9.475 7 - 430000 43000.00 1060.544 661.652 1722.196 7.24 0.000 1.000 0.136 3.558 9621.802 300.000 11.232 7 - 440000 44000.00 1139.563 460.968 1600.531 5.22 0.071 0.800 0.173 4.629 10338.708 300.000 7.829 7 - 450000 45000.00 1350.569 454.057 1804.626 5.00 0.071 0.800 0.245 4.470 12253.057 300.000 8.838 7 - 460000 46000.00 1252.478 445.591 1698.069 7.32 0.000 1.000 0.182 4.385 11363.130 300.000 10.442 7 - 470000 47000.00 1242.652 446.726 1689.378 7.30 0.071 0.000 0.136 3.979 11273.984 300.000 11.470 7 - 480000 48000.00 1169.207 612.261 1781.468 6.40 0.071 0.750 0.159 8.611 10607.650 300.000 9.483 7 - 490000 49000.00 1101.961 604.812 1706.773 6.07 0.071 0.667 0.197 4.041 9997.562 300.000 9.585 7 - 500000 50000.00 1124.076 532.298 1656.374 8.14 0.143 0.333 0.152 2.215 10198.198 300.000 12.000 7 - 510000 51000.00 1240.034 560.043 1800.077 5.74 0.000 1.000 0.210 4.820 11250.231 300.000 9.393 7 - 520000 52000.00 932.975 692.513 1625.488 8.01 0.000 1.000 0.159 5.000 8464.429 300.000 10.987 7 - 530000 53000.00 1154.483 662.499 1816.982 7.27 0.000 1.000 0.136 6.372 10474.067 300.000 11.752 7 - 540000 54000.00 1104.890 469.050 1573.940 9.92 0.000 1.000 0.136 4.284 10024.136 300.000 13.250 7 - 550000 55000.00 1057.361 443.364 1500.725 8.73 0.071 0.500 0.159 2.931 9592.926 300.000 11.449 7 - 560000 56000.00 1075.460 575.113 1650.573 9.51 0.000 NaN NaN 3.453 9757.130 300.000 13.559 7 - 570000 57000.00 1068.624 675.633 1744.258 8.03 0.000 1.000 0.136 3.261 9695.112 300.000 11.409 7 - 580000 58000.00 1097.870 369.029 1466.898 9.07 0.000 1.000 0.136 3.454 9960.440 300.000 12.744 7 - 590000 59000.00 948.376 594.559 1542.935 7.92 0.000 1.000 0.273 4.098 8604.156 300.000 9.521 7 - 600000 60000.00 1075.226 683.064 1758.290 4.63 0.000 1.000 0.432 3.591 9755.003 300.000 9.155 7 - 610000 61000.00 1139.748 503.786 1643.534 6.89 0.000 NaN NaN 4.930 10340.385 300.000 10.212 7 - 620000 62000.00 977.568 466.005 1443.573 9.56 0.000 1.000 0.136 2.143 8869.005 300.000 12.159 7 - 630000 63000.00 1000.563 672.977 1673.540 10.08 0.071 0.000 0.136 6.112 9077.624 300.000 13.934 7 - 640000 64000.00 1349.674 496.061 1845.735 5.98 0.143 0.500 0.159 3.752 12244.940 300.000 10.105 7 - 650000 65000.00 1042.367 468.533 1510.900 5.41 0.000 1.000 0.288 3.356 9456.890 300.000 9.071 7 - 660000 66000.00 821.161 494.738 1315.900 6.52 0.000 1.000 0.136 3.481 7449.999 300.000 10.577 7 - 670000 67000.00 944.178 540.651 1484.829 6.70 0.000 1.000 0.250 2.820 8566.069 300.000 8.445 7 - 680000 68000.00 1231.742 532.806 1764.548 9.62 0.000 NaN NaN 5.112 11175.003 300.000 13.385 7 - 690000 69000.00 1409.935 551.966 1961.901 4.02 0.000 1.000 0.159 5.052 12791.659 300.000 8.829 7 - 700000 70000.00 1034.961 757.248 1792.210 9.67 0.000 NaN NaN 1.289 9389.703 300.000 12.825 7 - 710000 71000.00 943.511 513.066 1456.577 7.59 0.071 0.500 0.227 2.163 8560.020 300.000 11.191 7 - 720000 72000.00 1021.604 515.837 1537.441 6.59 0.000 NaN NaN 5.090 9268.523 300.000 11.238 7 - 730000 73000.00 1033.918 453.933 1487.851 4.62 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9016.595 300.000 11.316 7 - 840000 84000.00 1115.389 633.615 1749.004 9.97 0.071 0.667 0.136 2.329 10119.390 300.000 13.602 7 - 850000 85000.00 1465.214 551.090 2016.304 7.88 0.071 0.667 0.152 0.752 13293.182 300.000 12.194 7 - 860000 86000.00 1003.989 556.487 1560.476 8.69 0.000 1.000 0.152 5.057 9108.710 300.000 11.652 7 - 870000 87000.00 1103.240 625.213 1728.452 10.31 0.000 1.000 0.136 2.749 10009.159 300.000 13.283 7 - 880000 88000.00 961.057 624.327 1585.384 6.61 0.000 1.000 0.258 3.160 8719.205 300.000 8.825 7 - 890000 89000.00 891.788 674.056 1565.843 7.58 0.071 0.800 0.245 4.253 8090.760 300.000 9.369 7 - 900000 90000.00 1081.040 401.393 1482.433 6.40 0.071 0.667 0.182 3.238 9807.754 300.000 8.861 7 - 910000 91000.00 1001.937 560.221 1562.158 7.51 0.000 NaN NaN 3.155 9090.093 300.000 9.671 7 - 920000 92000.00 861.017 600.335 1461.352 5.54 0.000 NaN NaN 4.157 7811.590 300.000 9.483 7 - 930000 93000.00 966.183 688.969 1655.152 5.94 0.000 1.000 0.307 5.604 8765.709 300.000 7.749 7 - 940000 94000.00 975.496 557.047 1532.543 8.73 0.000 1.000 0.136 3.976 8850.200 300.000 11.204 7 - 950000 95000.00 924.207 666.841 1591.048 9.61 0.000 NaN NaN 3.520 8384.880 300.000 12.302 7 - 960000 96000.00 1037.910 587.810 1625.720 7.24 0.143 0.714 0.169 3.170 9416.455 300.000 10.147 7 - 970000 97000.00 1199.307 469.590 1668.897 9.57 0.000 NaN NaN 5.835 10880.733 300.000 12.600 7 - 980000 98000.00 1014.361 738.072 1752.433 7.61 0.071 0.500 0.136 3.909 9202.810 300.000 9.388 7 - 990000 99000.00 1162.913 596.107 1759.021 6.14 0.000 1.000 0.182 8.051 10550.552 300.000 9.419 7 - 1000000 100000.00 1158.798 376.611 1535.409 7.74 0.000 1.000 0.136 5.323 10513.214 300.000 9.818 7 + 0 0.00 36.440 662.810 699.250 0.00 1.000 0.000 0.308 8.660 330.602 300.000 7.001 7 + 10000 100.00 404.792 294.358 699.150 6.87 0.071 0.000 0.136 0.253 3672.486 300.000 10.368 7 + 20000 199.99 378.692 320.837 699.530 8.81 0.000 1.000 0.136 0.588 3435.691 300.000 12.075 7 + 30000 299.99 460.294 238.341 698.636 6.10 0.000 1.000 0.273 0.222 4176.029 300.000 8.608 7 + 40000 399.99 493.635 205.256 698.891 5.10 0.000 NaN NaN 0.462 4478.509 300.000 9.524 7 + 50000 499.99 408.885 289.323 698.208 10.06 0.000 1.000 0.136 0.301 3709.617 300.000 14.467 7 + 60000 599.99 421.710 277.940 699.650 4.55 0.071 0.500 0.136 0.152 3825.973 300.000 9.523 7 + 70000 699.98 480.663 218.244 698.907 11.37 0.000 1.000 0.136 0.218 4360.824 300.000 14.359 7 + 80000 799.98 435.233 262.972 698.205 5.64 0.000 1.000 0.253 0.392 3948.654 300.000 8.981 7 + 90000 899.98 528.654 169.433 698.087 5.35 0.000 1.000 0.159 0.255 4796.225 300.000 9.237 7 + 100000 999.98 477.466 220.577 698.042 7.67 0.071 0.000 0.136 0.247 4331.816 300.000 11.751 7 + 110000 1099.98 459.290 238.882 698.173 6.64 0.071 0.500 0.159 0.202 4166.921 300.000 8.677 7 + 120000 1199.98 504.798 193.503 698.301 9.58 0.000 NaN NaN 0.217 4579.791 300.000 13.196 7 + 130000 1299.98 510.340 187.771 698.111 5.57 0.000 1.000 0.136 0.244 4630.067 300.000 9.192 7 + 140000 1399.98 419.018 279.349 698.367 8.29 0.071 0.500 0.136 0.309 3801.544 300.000 10.943 7 + 150000 1499.98 477.269 221.078 698.347 5.51 0.071 0.667 0.152 0.275 4330.032 300.000 9.356 7 + 160000 1599.98 463.334 235.184 698.518 8.50 0.071 0.667 0.152 0.229 4203.603 300.000 10.561 7 + 170000 1699.98 438.849 259.842 698.691 6.97 0.000 1.000 0.152 0.266 3981.468 300.000 11.073 7 + 180000 1799.98 496.232 199.397 695.628 7.55 0.000 NaN NaN 0.093 4502.070 300.000 11.315 7 + 190000 1899.98 418.365 277.531 695.896 8.26 0.000 NaN NaN 0.470 3795.623 300.000 11.970 7 + 200000 1999.98 473.883 221.913 695.796 6.62 0.000 1.000 0.136 0.193 4299.308 300.000 9.563 7 + 210000 2099.98 422.578 269.796 692.374 11.47 0.000 NaN NaN 0.166 3833.849 300.000 14.988 7 + 220000 2199.97 489.678 209.434 699.112 6.79 0.000 1.000 0.227 0.223 4442.608 300.000 10.311 7 + 230000 2299.97 523.531 175.791 699.322 5.83 0.071 0.000 0.136 0.490 4749.742 300.000 10.636 7 + 240000 2399.97 417.857 282.132 699.989 6.58 0.000 1.000 0.136 0.385 3791.015 300.000 9.432 7 + 250000 2499.96 457.270 251.239 708.509 6.82 0.000 NaN NaN 0.209 4148.590 300.000 11.328 7 + 260000 2599.96 442.997 265.363 708.360 8.38 0.000 1.000 0.318 0.445 4019.099 300.000 10.866 7 + 270000 2699.96 409.230 299.873 709.103 5.56 0.071 0.500 0.136 0.340 3712.750 300.000 9.490 7 + 280000 2799.96 482.144 226.934 709.078 7.26 0.000 NaN NaN 0.235 4374.258 300.000 12.394 7 + 290000 2899.96 473.044 236.025 709.069 5.49 0.000 NaN NaN 0.308 4291.697 300.000 9.481 7 + 300000 2999.96 498.622 208.213 706.835 8.47 0.071 0.750 0.170 0.232 4523.757 300.000 11.761 7 + 310000 3099.95 504.249 202.610 706.859 7.37 0.000 1.000 0.136 0.282 4574.811 300.000 11.968 7 + 320000 3199.95 461.072 245.246 706.318 5.60 0.143 0.500 0.432 0.286 4183.087 300.000 7.347 7 + 330000 3299.95 478.994 228.272 707.266 8.34 0.000 1.000 0.136 0.131 4345.678 300.000 12.661 7 + 340000 3399.95 482.737 225.848 708.585 6.08 0.000 NaN NaN 0.333 4379.639 300.000 10.263 7 + 350000 3499.94 426.813 282.539 709.352 7.16 0.000 1.000 0.182 0.146 3872.269 300.000 11.910 7 + 360000 3599.93 413.194 296.305 709.498 7.80 0.000 1.000 0.273 0.195 3748.705 300.000 9.376 7 + 370000 3699.93 547.236 162.601 709.837 8.06 0.000 1.000 0.216 0.267 4964.808 300.000 10.483 7 + 380000 3799.93 506.307 203.453 709.761 5.34 0.000 NaN NaN 0.524 4593.482 300.000 10.061 7 + 390000 3899.93 411.761 298.023 709.783 9.08 0.000 NaN NaN 0.258 3735.705 300.000 12.390 7 + 400000 3999.93 457.578 252.594 710.172 9.57 0.000 1.000 0.182 0.281 4151.384 300.000 13.710 7 + 410000 4099.93 413.630 295.361 708.991 7.17 0.000 1.000 0.182 0.483 3752.664 300.000 9.765 7 + 420000 4199.93 472.174 236.270 708.443 6.92 0.000 1.000 0.182 0.162 4283.802 300.000 11.025 7 + 430000 4299.93 498.073 210.424 708.497 7.48 0.071 0.000 0.136 0.328 4518.775 300.000 10.742 7 + 440000 4399.92 492.324 214.900 707.225 5.95 0.000 NaN NaN 0.379 4466.619 300.000 10.893 7 + 450000 4499.92 461.587 246.181 707.769 6.91 0.000 1.000 0.182 0.260 4187.760 300.000 10.736 7 + 460000 4599.92 454.295 252.627 706.922 6.94 0.000 1.000 0.227 0.256 4121.595 300.000 9.073 7 + 470000 4699.92 475.959 230.681 706.640 9.82 0.000 1.000 0.136 0.195 4318.148 300.000 13.598 7 + 480000 4799.92 442.578 263.963 706.541 8.06 0.000 NaN NaN 0.219 4015.294 300.000 12.589 7 + 490000 4899.92 525.198 181.577 706.775 4.08 0.000 1.000 0.136 0.242 4764.866 300.000 9.524 7 + 500000 4999.92 484.375 224.454 708.829 6.54 0.000 NaN NaN 0.199 4394.504 300.000 10.890 7 + 510000 5099.92 438.694 269.623 708.318 6.30 0.000 1.000 0.182 0.228 3980.061 300.000 9.442 7 + 520000 5199.92 471.822 236.161 707.984 6.01 0.000 NaN NaN 0.191 4280.615 300.000 9.983 7 + 530000 5299.90 433.630 275.918 709.549 7.41 0.000 1.000 0.239 0.168 3934.119 300.000 9.812 7 + 540000 5399.90 411.731 298.860 710.592 8.13 0.000 1.000 0.182 0.258 3735.438 300.000 12.060 7 + 550000 5499.90 440.955 269.982 710.936 7.39 0.000 1.000 0.145 0.262 4000.569 300.000 9.255 7 + 560000 5599.90 465.376 245.695 711.071 6.47 0.071 0.800 0.209 0.306 4222.134 300.000 8.619 7 + 570000 5699.90 429.539 281.631 711.170 7.50 0.000 1.000 0.136 0.240 3897.000 300.000 9.877 7 + 580000 5799.90 453.582 257.717 711.299 4.33 0.000 1.000 0.182 0.153 4115.128 300.000 8.748 7 + 590000 5899.90 517.001 193.973 710.974 8.73 0.000 1.000 0.136 0.246 4690.500 300.000 12.691 7 + 600000 5999.90 486.851 223.600 710.450 8.55 0.000 1.000 0.148 0.173 4416.963 300.000 11.014 7 + 610000 6099.89 462.444 244.887 707.332 6.85 0.071 0.000 0.136 0.482 4195.535 300.000 10.642 7 + 620000 6199.88 446.312 260.972 707.284 8.47 0.143 0.600 0.155 0.294 4049.173 300.000 11.552 7 + 630000 6299.87 500.082 206.493 706.575 8.78 0.000 NaN NaN 0.316 4537.003 300.000 11.476 7 + 640000 6399.87 440.924 265.813 706.737 8.26 0.000 NaN NaN 0.253 4000.289 300.000 12.145 7 + 650000 6499.85 466.069 239.937 706.006 6.20 0.000 1.000 0.258 0.257 4228.419 300.000 8.601 7 + 660000 6599.84 494.266 210.516 704.782 6.97 0.000 NaN NaN 0.172 4484.240 300.000 10.351 7 + 670000 6699.83 483.228 229.147 712.375 6.60 0.000 1.000 0.227 0.232 4384.094 300.000 9.650 7 + 680000 6799.83 478.112 234.010 712.122 6.04 0.000 1.000 0.136 0.322 4337.676 300.000 8.249 7 + 690000 6899.83 454.575 257.282 711.857 7.44 0.071 0.500 0.205 0.320 4124.135 300.000 9.829 7 + 700000 6999.83 510.090 205.089 715.179 5.91 0.000 1.000 0.136 0.335 4627.799 300.000 9.549 7 + 710000 7099.83 471.116 243.928 715.044 5.58 0.000 1.000 0.182 0.161 4274.210 300.000 9.222 7 + 720000 7199.83 464.083 251.154 715.237 9.06 0.000 NaN NaN 0.159 4210.398 300.000 12.784 7 + 730000 7299.82 444.697 270.798 715.495 6.39 0.000 1.000 0.212 0.289 4034.525 300.000 8.373 7 + 740000 7399.82 455.792 260.149 715.941 7.32 0.000 1.000 0.182 0.169 4135.178 300.000 11.275 7 + 750000 7499.82 469.049 246.494 715.542 4.79 0.000 1.000 0.173 0.483 4255.453 300.000 8.755 7 + 760000 7599.82 440.706 269.476 710.182 5.71 0.071 0.000 0.182 0.220 3998.312 300.000 10.480 7 + 770000 7699.82 486.846 223.272 710.118 4.81 0.000 1.000 0.379 0.322 4416.918 300.000 8.306 7 + 780000 7799.82 458.682 253.058 711.739 11.03 0.000 NaN NaN 0.218 4161.396 300.000 14.480 7 + 790000 7899.82 439.159 272.321 711.480 4.59 0.071 0.750 0.330 0.369 3984.276 300.000 7.774 7 + 800000 7999.82 453.246 258.205 711.452 9.43 0.000 NaN NaN 0.311 4112.086 300.000 12.406 7 + 810000 8099.80 521.981 193.334 715.315 7.23 0.071 0.750 0.148 0.356 4735.679 300.000 10.180 7 + 820000 8199.79 449.506 266.010 715.516 6.92 0.000 1.000 0.182 0.188 4078.149 300.000 10.371 7 + 830000 8299.79 452.283 263.169 715.452 8.78 0.000 NaN NaN 0.304 4103.349 300.000 12.322 7 + 840000 8399.79 446.420 268.899 715.318 5.76 0.000 NaN NaN 0.337 4050.149 300.000 10.091 7 + 850000 8499.79 488.066 227.044 715.110 6.77 0.071 0.750 0.136 0.237 4427.987 300.000 9.161 7 + 860000 8599.79 440.773 274.551 715.324 10.72 0.000 1.000 0.136 0.605 3998.920 300.000 14.109 7 + 870000 8699.79 522.221 194.807 717.027 6.62 0.071 0.667 0.242 0.370 4737.857 300.000 9.327 7 + 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zmQT=6R0X6z1!bn!vHZDGxM-W1=2Twq%!gL47^_~jMazq#yNbsG+x%{x$D%F*Up!Zo zJ#AD6w62)OL%5Q6ltowes}Z4{iO+=k7*@Fo(s`u$pB-`cL`KqE(QkCdN@Q zSWj4ftd17`M5jv?Ewd1h?9*tj!I+KRWNT>1W7o&-n`p*Z7ZvCSEzBFoxMoBk^#1@l Cs9>f5 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 new file mode 100644 index 0000000..3437729 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 @@ -0,0 +1,133 @@ +====================MD calculation start==================== + acceleration/energy drift too large 33.4751872461861 + 1.38691404383669 split increased to 2 itime 166636 + itsplit 1 + acceleration/energy drift too large 20.2890583963300 + 1.18867876602111 split increased to 2 itime 182714 + itsplit 1 + acceleration/energy drift too large 20.6699218634773 + 1.18574720208309 split increased to 2 itime 238523 + itsplit 1 + acceleration/energy drift too large 23.8278945229627 + 0.923608750719812 split increased to 2 itime 272726 + itsplit 1 + acceleration/energy drift too large 35.4729437633830 + 1.88112303096758 split increased to 2 itime 367586 + itsplit 1 + acceleration/energy drift too large 41.2306778634402 + 1.56338130844387 split increased to 2 itime 439413 + itsplit 1 + acceleration/energy drift too large 20.4588124627796 + 0.720944803924687 split increased to 2 itime 487024 + itsplit 1 + acceleration/energy drift too large 28.4695243734328 + 2.05737326191522 split increased to 2 itime 487025 + itsplit 1 + acceleration/energy drift too large 21.8314781110461 + 3.14623684545060 split increased to 2 itime 539618 + itsplit 1 + acceleration/energy drift too large 23.8953514154246 + 0.723699824413302 split increased to 2 itime 539838 + itsplit 1 + acceleration/energy drift too large 22.0020599857867 + 0.892869142543182 split increased to 2 itime 635110 + itsplit 1 + acceleration/energy drift too large 20.5331394431019 + 1.31601847767160 split increased to 2 itime 678541 + itsplit 1 + acceleration/energy drift too large 22.9848227656450 + 0.647540416171181 split increased to 2 itime 708066 + itsplit 1 + acceleration/energy drift too large 25.0162156562018 + 1.04795930695230 split increased to 2 itime 709650 + itsplit 1 + acceleration/energy drift too large 44.3224791137547 + 1.68588717052449 split increased to 2 itime 800155 + itsplit 1 + acceleration/energy drift too large 25.9586027154641 + 1.14102074935945 split increased to 2 itime 812029 + itsplit 1 + acceleration/energy drift too large 33.2466826301064 + 1.00876559858637 split increased to 2 itime 892115 + itsplit 1 + acceleration/energy drift too large 164.003664699874 + 20.5145028875856 split increased to 2 itime 930145 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.49918E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.50855E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.79402E+02 + + +============================ End of MD calculation =========================== + 7.81250E-03 + Energy & gradient evaluation: 3.47789E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.76191E+02 + + +============================ End of MD calculation =========================== + 942496 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.55586E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.84367E+02 + + +============================ End of MD calculation =========================== + 1.17188E-02 + Energy & gradient evaluation: 3.50984E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.79457E+02 + + +============================ End of MD calculation =========================== + 948974 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.50109E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.78668E+02 + + +============================ End of MD calculation =========================== + 976274 + itsplit 1 + + +=================================== Timing =================================== + + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 3.53207E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.82863E+02 + + +============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh index 68f562a..2632a37 100755 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh @@ -4,7 +4,8 @@ setenv POT GB setenv PREFIX 1L2Y_micro setenv OUT1FILE YES #----------------------------------------------------------------------------- -setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +setenv UNRES_BIN /users/pk376/DLAPAWLA/unres_ifort_MPICH_GAB.exe #----------------------------------------------------------------------------- setenv DD /users/aks255/newUNRES/unres/PARAM setenv BONDPAR $DD/bond.parm diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp index 594cf5c..ae6f67f 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp @@ -1,15 +1,12 @@ 1L2Y microcanonical simulation with VTS algorithm in ff_1l2y -SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & -tau_bath=1.0 t_bath=300 reset_vel=0 +SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & +t_bath=300 reset_vel=0 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & CUTOFF=7.00000 WCORR4=0.00000 ../../../1L2Y.pdb -22 - D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO - SER D 0 0 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 index 1612412..d1c2aeb 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 @@ -83,9 +83,9 @@ velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 - Initial time step of numerical integration: 0.10000 natural units - 4.89000 fs -Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 + Initial time step of numerical integration: 0.01000 natural units + 0.48900 fs +Maximum acceleration threshold to reduce the time step/increase split number: 20.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 @@ -240,32 +240,31 @@ nsup= 20 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 -Extended chain initial geometry. Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 -LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 -TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 -ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 -GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 -TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 -LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 -LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 -ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 -GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 -GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 -PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 -SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 -GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 -ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 -PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 -D 22 3.800 90.000 180.000 0.000 0.000 0.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 +GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 0.000 0.000 ******************************************************************************** @@ -306,103 +305,103 @@ Mesoscopic molecular dynamics (MD) calculation. 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: - 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018 + 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 -LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 -TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 -ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 -GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 -TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 -LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 -LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 -ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 -GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 -GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 -PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 -SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 -SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 -GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 -ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 -PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 -PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 -PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 -SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 -D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 +ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 +LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 +TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 +ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 +GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 +TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 +LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 +LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 +ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 +GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 +GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 +PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 +SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 +SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 +GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 +ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 +PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 +PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 +PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 +SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 +D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 -LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 -TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 -ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 -GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 -TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 -LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 -LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 -ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 -GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 -GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 -PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 -SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 -GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 -ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 -PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 -D 22 3.800 90.000 180.000 0.000 180.000 180.000 +ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 +LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 +TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 +ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 +GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 +TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 +LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 +LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 +ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 +GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 +GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 +PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 +SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 +SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 +GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 +ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 +PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 +PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 +PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 +SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 +D 22 3.858 114.201 180.000 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: -EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) -EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) -EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) -EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) -ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) -EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) -ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) -ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) -ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) +EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p) +EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching) +EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending) +ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local) +ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional) +ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body) +ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local) -ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) -ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order) +EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local) +ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order) +ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) -ETOT= 1.150741E+02 (total) +ETOT= 6.386200E+01 (total) Initial: - Kinetic energy 3.16218E+01 - potential energy 1.15074E+02 - total energy 1.46696E+02 + Kinetic energy 3.07644E+01 + potential energy 6.38620E+01 + total energy 9.46264E+01 - maximum acceleration 4.85027E+00 + maximum acceleration 1.97191E+00 =================================== Timing =================================== MD calculations setup: 1.17188E-02 - Energy & gradient evaluation: 4.71867E+02 + Energy & gradient evaluation: 2.61488E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 5.30824E+02 + MD steps: 2.89031E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 541.898437500000 sec + Total wall clock time 289.093750000000 sec diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst index c5cd584..277df76 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 13066.0736971021 1912.47599900802 1397.50807707475 - 3309.98407608277 300.000000000000 + 9999.95062517185 75.7590187359858 47.1523407556543 + 122.911359491640 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.37077E+01 0.87280E+00 0.67933E-01 - 0.15652E+01 0.26803E+00 0.10615E+01 - -0.34493E+00 0.14240E+01 0.16578E+01 - 0.62759E+00 -0.24139E+01 -0.13334E+01 - 0.15803E+00 0.10216E+01 -0.12958E+00 - -0.74786E+00 0.74361E+00 0.16643E+01 - 0.44027E+00 -0.18538E+01 -0.18142E+01 - 0.37625E+00 0.19493E+01 0.12265E+01 - -0.17928E+00 -0.17348E+01 -0.53784E+00 - -0.10115E+00 -0.78286E+00 -0.50403E-01 - 0.22147E+00 0.46658E+01 -0.10641E+01 - -0.26530E+00 -0.30786E+01 0.92295E+00 - 0.16357E+00 -0.16351E+01 0.48327E+00 - -0.29677E+00 0.17878E+01 -0.35365E+00 - 0.57897E+00 -0.25654E-01 -0.12081E+00 - -0.11241E+01 0.10269E+01 0.45069E+00 - 0.12477E+01 -0.14431E+01 0.57947E+00 - -0.11189E+01 0.10764E+00 -0.23492E+01 - 0.94644E+00 -0.67046E+00 0.46104E+00 + -0.32974E+00 -0.57654E-01 0.68478E-01 + -0.70270E-01 0.13241E+00 -0.31229E-01 + 0.23302E+00 -0.26407E+00 0.24225E+00 + 0.23882E+00 -0.49429E-02 -0.51529E-01 + -0.79972E+00 0.49448E+00 -0.10425E+00 + 0.35937E+00 -0.25478E+00 0.14977E+00 + 0.92423E-01 0.67662E-01 -0.19380E-01 + 0.76018E-01 0.98573E-01 -0.20466E-01 + -0.32191E+00 -0.17231E-01 -0.20253E+00 + 0.41406E+00 0.96781E-02 0.34723E+00 + -0.16173E+00 -0.28130E+00 -0.43077E+00 + -0.39136E+00 0.10648E+00 0.31022E+00 + 0.75281E+00 -0.33422E+00 -0.58610E-01 + -0.67205E+00 0.47508E+00 -0.42190E-01 + 0.34156E+00 -0.17427E+00 -0.21778E+00 + -0.78107E-01 -0.72330E-01 0.40232E+00 + 0.17115E+00 -0.31844E+00 -0.27187E-01 + -0.29284E+00 0.40250E+00 -0.14633E+00 + 0.59622E+00 0.46906E+00 0.30592E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.35256E+00 0.58139E+00 0.15971E+01 - 0.58642E+00 0.16167E+00 0.56088E+00 - -0.10538E+01 -0.56751E+00 0.50032E+00 - 0.11693E+00 -0.16124E+01 0.30577E+00 - -0.28336E+00 0.79439E+00 0.22111E-01 - -0.15146E+00 0.18446E+00 0.18824E+00 - 0.48457E+00 -0.45650E+00 0.16027E+00 - -0.78010E+00 0.14899E+01 0.15102E+01 - -0.60960E+00 -0.96208E+00 -0.25166E+00 + 0.26056E-01 0.12903E+00 0.22482E+00 + -0.14807E+00 0.10345E+00 0.29194E+00 + 0.10531E+00 -0.13556E+00 0.16327E+00 + -0.18074E+00 0.23071E+00 -0.58844E-01 + -0.11922E+00 0.25025E+00 -0.14021E+00 + 0.24331E+00 -0.25252E+00 -0.81796E-01 + 0.11603E+00 0.11237E+00 -0.18444E+00 + -0.33685E-01 -0.13856E+00 -0.68495E-01 + -0.99987E-01 -0.27940E+00 0.88717E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.53869E+00 -0.21130E+01 0.10583E+01 - -0.40096E+00 0.14441E+00 0.44177E+00 - -0.14960E+01 0.26388E+01 -0.15197E+00 + -0.47839E-01 0.65682E-01 0.19743E-01 + 0.33921E+00 0.20130E+00 0.19674E+00 + -0.74831E-01 0.22676E+00 -0.13252E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.42006E-02 -0.73898E+00 -0.80179E+00 - 0.56372E+00 -0.63550E+00 0.48669E+00 - -0.23853E+00 -0.24080E+00 -0.77781E+00 - -0.59847E+00 -0.32731E+00 0.12704E+01 - 0.31755E+00 -0.10096E+00 0.22599E+01 + -0.84342E-01 0.12354E+00 0.13754E+00 + 0.32072E-01 0.20476E+00 -0.93974E-01 + -0.23544E+00 0.21768E+00 -0.17131E+00 + -0.14637E-01 -0.91065E-01 0.89636E-01 + -0.27139E+00 -0.47667E+00 -0.33337E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.38000E+01 0.00000E+00 0.00000E+00 - 0.36906E+01 0.47432E+01 0.37196E+01 - -0.30153E+01 0.25022E+01 -0.86753E+00 - -0.27131E+01 0.13196E+01 -0.33916E+01 - -0.48875E+01 -0.44017E+00 0.77176E+00 - -0.58635E+00 -0.30101E+01 -0.29805E+01 - -0.23169E+01 -0.25568E+01 -0.37394E+00 - -0.54655E+00 0.25715E+01 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a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_001.rst index d0ee5eb..e23c45a 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 11813.5305247999 2002.53038637901 725.931179717534 - 2728.46156609655 300.000000000000 + 9999.94562517185 71.0682732323371 29.3165537715233 + 100.384827003860 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - 0.15299E+01 -0.22080E+00 0.83059E+00 - 0.44521E+00 -0.11509E+00 0.10007E+01 - -0.21190E+01 -0.38620E+00 -0.49031E+00 - -0.57979E-01 0.38910E+00 -0.33779E+00 - 0.11145E+01 -0.14171E+00 -0.19559E-01 - -0.11514E+01 -0.12336E+01 0.10405E+01 - 0.80032E+00 -0.97875E+00 0.41302E+00 - 0.59933E+00 0.21782E+01 -0.23735E+01 - 0.97991E+00 0.12778E+01 0.10174E+01 - -0.78719E+00 -0.10314E+01 0.19681E+01 - 0.25994E+00 0.50668E-01 -0.16237E+01 - -0.12016E+01 0.89924E+00 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0.071 0.667 0.197 0.026 573.671 300.000 8.568 0 + 180000 1800.00 72.967 21.654 94.620 6.81 0.000 1.000 0.250 0.038 661.990 300.000 7.976 0 + 190000 1900.00 68.617 26.003 94.620 7.31 0.071 0.800 0.218 0.039 622.532 300.000 9.440 0 + 200000 2000.00 59.465 35.157 94.622 8.06 0.000 1.000 0.205 0.044 539.494 300.000 11.565 0 + 210000 2100.00 57.208 37.414 94.622 7.70 0.000 NaN NaN 0.026 519.017 300.000 11.617 0 + 220000 2200.00 69.664 24.956 94.621 7.84 0.143 0.333 0.152 0.049 632.029 300.000 11.280 0 + 230000 2300.00 78.394 16.227 94.621 7.49 0.000 1.000 0.170 0.026 711.235 300.000 10.271 0 + 240000 2400.00 74.871 19.750 94.621 7.91 0.143 0.500 0.148 0.008 679.269 300.000 9.386 0 + 250000 2500.00 69.830 24.790 94.620 8.43 0.000 1.000 0.273 0.060 633.534 300.000 10.353 0 + 260000 2600.00 57.967 36.654 94.621 8.57 0.143 0.333 0.182 0.091 525.904 300.000 11.513 0 + 270000 2700.00 57.667 36.954 94.621 6.29 0.000 1.000 0.205 0.036 523.187 300.000 9.473 0 + 280000 2800.00 63.693 30.928 94.621 4.47 0.000 1.000 0.193 0.037 577.859 300.000 8.237 0 + 290000 2900.00 73.658 20.964 94.621 3.87 0.071 0.857 0.221 0.038 668.260 300.000 7.351 0 + 300000 3000.00 72.267 22.352 94.620 8.57 0.071 0.750 0.170 0.046 655.647 300.000 12.270 0 + 310000 3100.00 71.085 23.537 94.621 9.05 0.000 1.000 0.136 0.009 644.918 300.000 13.395 0 + 320000 3200.00 64.015 30.605 94.621 6.14 0.071 0.500 0.205 0.058 580.777 300.000 9.768 0 + 330000 3300.00 72.865 21.755 94.621 5.01 0.071 0.857 0.214 0.037 661.072 300.000 9.181 0 + 340000 3400.00 67.912 26.709 94.621 6.96 0.071 0.800 0.200 0.036 616.132 300.000 11.357 0 + 350000 3500.00 76.521 18.100 94.621 7.77 0.000 1.000 0.136 0.035 694.237 300.000 10.700 0 + 360000 3600.00 59.117 35.504 94.621 6.42 0.000 1.000 0.309 0.035 536.339 300.000 7.858 0 + 370000 3700.00 74.157 20.464 94.621 5.35 0.071 0.800 0.364 0.031 672.790 300.000 7.997 0 + 380000 3800.00 58.486 36.136 94.622 4.92 0.143 0.333 0.182 0.009 530.611 300.000 10.032 0 + 390000 3900.00 52.891 41.730 94.620 7.22 0.143 0.333 0.227 0.038 479.852 300.000 10.204 0 + 400000 4000.00 63.221 31.400 94.621 7.76 0.143 0.500 0.159 0.015 573.571 300.000 10.935 0 + 410000 4100.00 67.626 26.994 94.620 5.09 0.000 1.000 0.227 0.052 613.535 300.000 9.283 0 + 420000 4200.00 60.039 34.583 94.621 3.99 0.286 0.333 0.348 0.034 544.703 300.000 8.026 0 + 430000 4300.00 71.865 22.757 94.622 4.94 0.000 1.000 0.333 0.022 651.996 300.000 8.611 0 + 440000 4400.00 65.913 28.709 94.622 4.90 0.214 0.400 0.164 0.016 597.995 300.000 8.701 0 + 450000 4500.00 62.178 32.442 94.621 5.53 0.000 1.000 0.364 0.020 564.115 300.000 8.095 0 + 460000 4600.00 59.669 34.953 94.621 4.53 0.071 0.833 0.523 0.022 541.346 300.000 7.548 0 + 470000 4700.00 78.531 16.089 94.620 4.71 0.000 1.000 0.460 0.027 712.474 300.000 7.118 0 + 480000 4800.00 72.390 22.231 94.621 5.29 0.214 0.700 0.223 0.040 656.755 300.000 7.253 0 + 490000 4900.00 71.170 23.451 94.621 6.47 0.000 1.000 0.136 0.027 645.688 300.000 8.716 0 + 500000 5000.00 54.739 39.883 94.621 6.58 0.071 0.800 0.291 0.032 496.619 300.000 8.357 0 + 510000 5100.00 57.321 37.300 94.621 5.79 0.071 0.833 0.402 0.024 520.047 300.000 7.553 0 + 520000 5200.00 65.552 29.069 94.621 5.46 0.071 0.750 0.352 0.066 594.720 300.000 8.235 0 + 530000 5300.00 70.120 24.502 94.622 6.91 0.143 0.667 0.182 0.066 636.160 300.000 9.476 0 + 540000 5400.00 51.764 42.857 94.621 7.66 0.071 0.500 0.182 0.054 469.631 300.000 9.586 0 + 550000 5500.00 67.726 26.896 94.621 7.96 0.071 0.000 0.136 0.045 614.443 300.000 10.565 0 + 560000 5600.00 67.651 26.969 94.620 8.12 0.143 0.333 0.167 0.022 613.769 300.000 10.707 0 + 570000 5700.00 77.152 17.468 94.620 5.39 0.071 0.667 0.182 0.023 699.965 300.000 8.573 0 + 580000 5800.00 63.284 31.336 94.621 5.39 0.000 1.000 0.538 0.042 574.147 300.000 7.560 0 + 590000 5900.00 74.979 19.642 94.620 3.83 0.143 0.600 0.209 0.031 680.245 300.000 8.424 0 + 600000 6000.00 72.851 21.771 94.621 5.00 0.000 1.000 0.159 0.009 660.938 300.000 9.641 0 + 610000 6100.00 67.210 27.410 94.620 6.91 0.071 0.500 0.159 0.033 609.763 300.000 9.686 0 + 620000 6200.00 65.293 29.329 94.622 5.37 0.071 0.500 0.136 0.020 592.371 300.000 9.365 0 + 630000 6300.00 73.090 21.531 94.621 4.12 0.143 0.714 0.364 0.041 663.111 300.000 8.212 0 + 640000 6400.00 77.916 16.706 94.622 3.42 0.143 0.500 0.216 0.074 706.891 300.000 8.062 0 + 650000 6500.00 70.945 23.677 94.622 3.42 0.143 0.333 0.152 0.041 643.646 300.000 8.309 0 + 660000 6600.00 63.402 31.220 94.621 3.96 0.357 0.500 0.300 0.012 575.215 300.000 6.542 0 + 670000 6700.00 51.987 42.634 94.621 5.21 0.000 1.000 0.255 0.074 471.653 300.000 7.858 0 + 680000 6800.00 77.321 17.299 94.621 5.02 0.143 0.750 0.250 0.041 701.499 300.000 8.010 0 + 690000 6900.00 71.842 22.779 94.620 5.53 0.071 0.750 0.261 0.039 651.784 300.000 8.734 0 + 700000 7000.00 58.796 35.825 94.621 5.01 0.071 0.750 0.170 0.025 533.425 300.000 9.613 0 + 710000 7100.00 73.654 20.967 94.621 6.74 0.071 0.800 0.145 0.021 668.223 300.000 9.995 0 + 720000 7200.00 56.005 38.616 94.620 8.08 0.071 0.667 0.152 0.041 508.102 300.000 11.397 0 + 730000 7300.00 74.721 19.899 94.620 8.34 0.071 0.800 0.218 0.047 677.911 300.000 9.504 0 + 740000 7400.00 71.327 23.293 94.620 8.77 0.143 0.667 0.174 0.024 647.119 300.000 10.437 0 + 750000 7500.00 65.427 29.195 94.622 10.18 0.000 NaN NaN 0.059 593.587 300.000 13.161 0 + 760000 7600.00 74.045 20.576 94.620 8.96 0.000 1.000 0.227 0.040 671.773 300.000 12.699 0 + 770000 7700.00 70.575 24.046 94.621 8.23 0.000 NaN NaN 0.037 640.289 300.000 11.310 0 + 780000 7800.00 62.625 31.996 94.621 5.75 0.143 0.714 0.214 0.046 568.165 300.000 8.721 0 + 790000 7900.00 67.364 27.257 94.621 4.80 0.071 0.000 0.136 0.032 611.157 300.000 8.727 0 + 800000 8000.00 55.225 39.397 94.622 3.99 0.000 1.000 0.170 0.034 501.029 300.000 8.414 0 + 810000 8100.00 70.792 23.829 94.621 4.13 0.071 0.750 0.193 0.015 642.266 300.000 8.711 0 + 820000 8200.00 75.811 18.808 94.620 5.08 0.143 0.333 0.152 0.060 687.798 300.000 9.499 0 + 830000 8300.00 68.283 26.338 94.621 8.15 0.000 1.000 0.159 0.026 619.499 300.000 11.698 0 + 840000 8400.00 77.682 16.939 94.620 8.58 0.071 0.500 0.136 0.029 704.770 300.000 11.715 0 + 850000 8500.00 55.670 38.951 94.621 6.04 0.000 1.000 0.136 0.033 505.066 300.000 10.894 0 + 860000 8600.00 57.477 37.144 94.621 4.48 0.071 0.833 0.348 0.051 521.465 300.000 8.282 0 + 870000 8700.00 73.365 21.255 94.620 4.87 0.071 0.750 0.136 0.033 665.601 300.000 7.911 0 + 880000 8799.95 83.715 39.196 122.911 3.87 0.071 0.750 0.511 0.034 759.505 300.000 8.382 0 + 890000 8899.95 77.753 45.158 122.911 4.62 0.000 1.000 0.136 0.039 705.419 300.000 8.662 0 + 900000 8999.95 97.272 25.639 122.911 5.52 0.143 0.500 0.398 0.027 882.503 300.000 7.792 0 + 910000 9099.95 83.879 39.032 122.911 5.28 0.000 1.000 0.545 0.024 760.992 300.000 8.633 0 + 920000 9199.95 91.552 31.359 122.912 6.67 0.143 0.600 0.191 0.036 830.611 300.000 10.795 0 + 930000 9299.95 88.734 34.177 122.911 7.03 0.143 0.333 0.152 0.035 805.044 300.000 10.665 0 + 940000 9399.95 82.656 40.256 122.912 8.46 0.143 0.667 0.159 0.058 749.897 300.000 10.865 0 + 950000 9499.95 80.817 42.094 122.911 6.69 0.214 0.400 0.145 0.043 733.210 300.000 10.190 0 + 960000 9599.95 74.847 48.064 122.911 4.28 0.000 1.000 0.250 0.074 679.047 300.000 8.335 0 + 970000 9699.95 95.049 27.861 122.910 4.15 0.071 0.833 0.273 0.031 862.336 300.000 8.005 0 + 980000 9799.95 82.565 40.347 122.911 6.45 0.214 0.625 0.193 0.029 749.071 300.000 8.658 0 + 990000 9899.95 87.172 35.738 122.911 7.41 0.071 0.800 0.227 0.047 790.874 300.000 10.580 0 + 1000000 9999.95 75.759 47.152 122.911 6.48 0.000 1.000 0.167 0.035 687.325 300.000 9.314 0 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat index fb0b619..e596b72 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat @@ -1,101 +1,101 @@ - 0 0.00 30.401 115.074 145.475 12.87 0.000 NaN NaN 4.850 275.816 300.000 15.552 1 - 10000 999.95 100.462 52.804 153.266 4.50 0.143 0.500 0.295 0.441 911.447 300.000 7.627 1 - 20000 1999.90 107.218 65.226 172.444 4.35 0.000 1.000 0.182 0.811 972.740 300.000 9.122 1 - 30000 2999.90 110.448 80.569 191.017 5.32 0.071 0.000 0.136 0.281 1002.039 300.000 9.540 1 - 40000 3999.90 140.467 69.072 209.539 5.55 0.071 0.000 0.136 0.516 1274.388 300.000 9.455 1 - 50000 4999.90 129.575 86.308 215.883 9.07 0.000 NaN NaN 1.386 1175.572 300.000 12.896 1 - 60000 5999.20 163.436 132.573 296.009 8.19 0.071 0.667 0.136 0.428 1482.771 300.000 10.448 1 - 70000 6998.03 224.914 91.536 316.450 10.81 0.071 0.000 0.136 0.703 2040.536 300.000 13.758 1 - 80000 7997.94 306.269 127.182 433.451 10.00 0.000 NaN NaN 0.263 2778.628 300.000 13.271 1 - 90000 8988.64 466.928 259.921 726.848 7.65 0.000 1.000 0.227 0.523 4236.210 300.000 8.689 1 - 100000 9984.04 896.020 441.299 1337.319 7.90 0.000 1.000 0.318 2.442 8129.154 300.000 10.982 1 - 110000 10933.28 1030.782 853.857 1884.640 8.11 0.000 1.000 0.205 0.000 9351.791 300.000 11.384 1 - 120000 11683.55 1504.457 887.305 2391.762 7.47 0.071 0.800 0.191 3.697 13649.210 300.000 9.477 1 - 130000 11813.50 2013.733 714.729 2728.462 7.61 0.000 1.000 0.159 0.000 18269.622 300.000 10.550 1 - 140000 11813.51 2012.744 715.717 2728.462 7.61 0.000 1.000 0.159 0.000 18260.656 300.000 10.549 1 - 150000 11813.51 2012.181 716.281 2728.462 7.61 0.000 1.000 0.159 0.000 18255.545 300.000 10.549 1 - 160000 11813.51 2011.660 716.801 2728.462 7.61 0.000 1.000 0.159 0.000 18250.822 300.000 10.549 1 - 170000 11813.51 2011.336 717.125 2728.462 7.61 0.000 1.000 0.159 0.000 18247.883 300.000 10.549 1 - 180000 11813.51 2011.043 717.418 2728.462 7.61 0.000 1.000 0.159 0.000 18245.223 300.000 10.549 1 - 190000 11813.51 2010.737 717.725 2728.462 7.61 0.000 1.000 0.159 0.000 18242.441 300.000 10.549 1 - 200000 11813.52 2010.416 718.046 2728.462 7.61 0.000 1.000 0.159 0.000 18239.530 300.000 10.549 1 - 210000 11813.52 2010.207 718.254 2728.462 7.61 0.000 1.000 0.159 0.000 18237.639 300.000 10.549 1 - 220000 11813.52 2010.037 718.425 2728.462 7.61 0.000 1.000 0.159 0.000 18236.090 300.000 10.549 1 - 230000 11813.52 2009.862 718.600 2728.462 7.61 0.000 1.000 0.159 0.000 18234.504 300.000 10.549 1 - 240000 11813.52 2009.683 718.779 2728.462 7.61 0.000 1.000 0.159 0.000 18232.882 300.000 10.549 1 - 250000 11813.52 2009.500 718.962 2728.462 7.61 0.000 1.000 0.159 0.000 18231.221 300.000 10.549 1 - 260000 11813.52 2009.313 719.149 2728.462 7.61 0.000 1.000 0.159 0.000 18229.522 300.000 10.549 1 - 270000 11813.52 2009.121 719.341 2728.462 7.61 0.000 1.000 0.159 0.000 18227.782 300.000 10.549 1 - 280000 11813.52 2008.925 719.537 2728.462 7.61 0.000 1.000 0.159 0.000 18226.002 300.000 10.549 1 - 290000 11813.52 2008.724 719.738 2728.462 7.61 0.000 1.000 0.159 0.000 18224.179 300.000 10.549 1 - 300000 11813.52 2008.620 719.842 2728.462 7.61 0.000 1.000 0.159 0.000 18223.236 300.000 10.549 1 - 310000 11813.52 2008.516 719.945 2728.462 7.61 0.000 1.000 0.159 0.000 18222.297 300.000 10.549 1 - 320000 11813.52 2008.411 720.050 2728.462 7.61 0.000 1.000 0.159 0.000 18221.347 300.000 10.549 1 - 330000 11813.52 2008.306 720.156 2728.462 7.61 0.000 1.000 0.159 0.000 18220.385 300.000 10.549 1 - 340000 11813.52 2008.198 720.263 2728.462 7.61 0.000 1.000 0.159 0.000 18219.412 300.000 10.549 1 - 350000 11813.52 2008.090 720.372 2728.462 7.61 0.000 1.000 0.159 0.000 18218.427 300.000 10.549 1 - 360000 11813.52 2007.980 720.482 2728.462 7.61 0.000 1.000 0.159 0.000 18217.431 300.000 10.549 1 - 370000 11813.52 2007.869 720.593 2728.462 7.61 0.000 1.000 0.159 0.000 18216.422 300.000 10.549 1 - 380000 11813.52 2007.756 720.705 2728.462 7.61 0.000 1.000 0.159 0.000 18215.401 300.000 10.549 1 - 390000 11813.52 2007.642 720.819 2728.462 7.61 0.000 1.000 0.159 0.000 18214.368 300.000 10.549 1 - 400000 11813.52 2007.527 720.935 2728.462 7.61 0.000 1.000 0.159 0.000 18213.323 300.000 10.549 1 - 410000 11813.52 2007.410 721.051 2728.462 7.61 0.000 1.000 0.159 0.000 18212.264 300.000 10.549 1 - 420000 11813.52 2007.292 721.169 2728.462 7.61 0.000 1.000 0.159 0.000 18211.193 300.000 10.549 1 - 430000 11813.52 2007.173 721.289 2728.462 7.61 0.000 1.000 0.159 0.000 18210.108 300.000 10.549 1 - 440000 11813.52 2007.052 721.410 2728.462 7.61 0.000 1.000 0.159 0.000 18209.010 300.000 10.549 1 - 450000 11813.52 2006.929 721.532 2728.462 7.61 0.000 1.000 0.159 0.000 18207.899 300.000 10.549 1 - 460000 11813.52 2006.805 721.656 2728.462 7.61 0.000 1.000 0.159 0.000 18206.774 300.000 10.549 1 - 470000 11813.52 2006.680 721.782 2728.462 7.61 0.000 1.000 0.159 0.000 18205.635 300.000 10.549 1 - 480000 11813.52 2006.553 721.909 2728.462 7.61 0.000 1.000 0.159 0.000 18204.482 300.000 10.549 1 - 490000 11813.52 2006.428 722.034 2728.462 7.61 0.000 1.000 0.159 0.000 18203.348 300.000 10.549 1 - 500000 11813.52 2006.363 722.099 2728.462 7.61 0.000 1.000 0.159 0.000 18202.759 300.000 10.549 1 - 510000 11813.52 2006.297 722.164 2728.462 7.61 0.000 1.000 0.159 0.000 18202.166 300.000 10.549 1 - 520000 11813.52 2006.232 722.230 2728.462 7.61 0.000 1.000 0.159 0.000 18201.570 300.000 10.549 1 - 530000 11813.52 2006.165 722.296 2728.462 7.61 0.000 1.000 0.159 0.000 18200.970 300.000 10.549 1 - 540000 11813.53 2006.099 722.363 2728.462 7.61 0.000 1.000 0.159 0.000 18200.366 300.000 10.549 1 - 550000 11813.53 2006.032 722.430 2728.462 7.61 0.000 1.000 0.159 0.000 18199.758 300.000 10.549 1 - 560000 11813.53 2005.965 722.497 2728.462 7.61 0.000 1.000 0.159 0.000 18199.147 300.000 10.549 1 - 570000 11813.53 2005.897 722.565 2728.462 7.61 0.000 1.000 0.159 0.000 18198.532 300.000 10.549 1 - 580000 11813.53 2005.829 722.633 2728.462 7.61 0.000 1.000 0.159 0.000 18197.913 300.000 10.549 1 - 590000 11813.53 2005.760 722.702 2728.462 7.61 0.000 1.000 0.159 0.000 18197.290 300.000 10.549 1 - 600000 11813.53 2005.691 722.771 2728.462 7.61 0.000 1.000 0.159 0.000 18196.663 300.000 10.549 1 - 610000 11813.53 2005.621 722.840 2728.462 7.61 0.000 1.000 0.159 0.000 18196.032 300.000 10.549 1 - 620000 11813.53 2005.551 722.910 2728.462 7.61 0.000 1.000 0.159 0.000 18195.397 300.000 10.549 1 - 630000 11813.53 2005.481 722.981 2728.462 7.61 0.000 1.000 0.159 0.000 18194.758 300.000 10.549 1 - 640000 11813.53 2005.410 723.052 2728.462 7.61 0.000 1.000 0.159 0.000 18194.115 300.000 10.549 1 - 650000 11813.53 2005.339 723.123 2728.462 7.61 0.000 1.000 0.159 0.000 18193.468 300.000 10.549 1 - 660000 11813.53 2005.267 723.195 2728.462 7.61 0.000 1.000 0.159 0.000 18192.817 300.000 10.549 1 - 670000 11813.53 2005.195 723.267 2728.462 7.61 0.000 1.000 0.159 0.000 18192.162 300.000 10.549 1 - 680000 11813.53 2005.122 723.340 2728.462 7.61 0.000 1.000 0.159 0.000 18191.502 300.000 10.549 1 - 690000 11813.53 2005.049 723.413 2728.462 7.61 0.000 1.000 0.159 0.000 18190.839 300.000 10.549 1 - 700000 11813.53 2004.975 723.486 2728.462 7.61 0.000 1.000 0.159 0.000 18190.171 300.000 10.549 1 - 710000 11813.53 2004.901 723.560 2728.462 7.61 0.000 1.000 0.159 0.000 18189.499 300.000 10.549 1 - 720000 11813.53 2004.827 723.635 2728.462 7.61 0.000 1.000 0.159 0.000 18188.822 300.000 10.549 1 - 730000 11813.53 2004.752 723.710 2728.462 7.61 0.000 1.000 0.159 0.000 18188.142 300.000 10.549 1 - 740000 11813.53 2004.676 723.786 2728.462 7.61 0.000 1.000 0.159 0.000 18187.456 300.000 10.549 1 - 750000 11813.53 2004.600 723.862 2728.462 7.61 0.000 1.000 0.159 0.000 18186.767 300.000 10.549 1 - 760000 11813.53 2004.524 723.938 2728.462 7.61 0.000 1.000 0.159 0.000 18186.073 300.000 10.549 1 - 770000 11813.53 2004.447 724.015 2728.462 7.61 0.000 1.000 0.159 0.000 18185.374 300.000 10.549 1 - 780000 11813.53 2004.369 724.093 2728.462 7.61 0.000 1.000 0.159 0.000 18184.671 300.000 10.549 1 - 790000 11813.53 2004.291 724.171 2728.462 7.61 0.000 1.000 0.159 0.000 18183.964 300.000 10.549 1 - 800000 11813.53 2004.213 724.249 2728.462 7.61 0.000 1.000 0.159 0.000 18183.252 300.000 10.549 1 - 810000 11813.53 2004.134 724.328 2728.462 7.61 0.000 1.000 0.159 0.000 18182.535 300.000 10.549 1 - 820000 11813.53 2004.054 724.408 2728.462 7.61 0.000 1.000 0.159 0.000 18181.814 300.000 10.549 1 - 830000 11813.53 2003.974 724.488 2728.462 7.61 0.000 1.000 0.159 0.000 18181.088 300.000 10.549 1 - 840000 11813.53 2003.893 724.568 2728.462 7.61 0.000 1.000 0.159 0.000 18180.357 300.000 10.549 1 - 850000 11813.53 2003.812 724.649 2728.462 7.61 0.000 1.000 0.159 0.000 18179.621 300.000 10.549 1 - 860000 11813.53 2003.731 724.731 2728.462 7.61 0.000 1.000 0.159 0.000 18178.881 300.000 10.549 1 - 870000 11813.53 2003.649 724.813 2728.462 7.61 0.000 1.000 0.159 0.000 18178.136 300.000 10.549 1 - 880000 11813.53 2003.566 724.896 2728.462 7.61 0.000 1.000 0.159 0.000 18177.386 300.000 10.549 1 - 890000 11813.53 2003.483 724.979 2728.462 7.61 0.000 1.000 0.159 0.000 18176.631 300.000 10.549 1 - 900000 11813.53 2003.399 725.063 2728.462 7.61 0.000 1.000 0.159 0.000 18175.871 300.000 10.549 1 - 910000 11813.53 2003.315 725.147 2728.462 7.61 0.000 1.000 0.159 0.000 18175.106 300.000 10.549 1 - 920000 11813.53 2003.230 725.232 2728.462 7.61 0.000 1.000 0.159 0.000 18174.336 300.000 10.549 1 - 930000 11813.53 2003.144 725.317 2728.462 7.61 0.000 1.000 0.159 0.000 18173.561 300.000 10.549 1 - 940000 11813.53 2003.058 725.403 2728.462 7.61 0.000 1.000 0.159 0.000 18172.781 300.000 10.549 1 - 950000 11813.53 2002.972 725.490 2728.462 7.61 0.000 1.000 0.159 0.000 18171.995 300.000 10.549 1 - 960000 11813.53 2002.885 725.577 2728.462 7.61 0.000 1.000 0.159 0.000 18171.205 300.000 10.549 1 - 970000 11813.53 2002.797 725.665 2728.462 7.61 0.000 1.000 0.159 0.000 18170.409 300.000 10.549 1 - 980000 11813.53 2002.709 725.753 2728.462 7.61 0.000 1.000 0.159 0.000 18169.608 300.000 10.549 1 - 990000 11813.53 2002.620 725.842 2728.462 7.61 0.000 1.000 0.159 0.000 18168.802 300.000 10.549 1 - 1000000 11813.53 2002.530 725.931 2728.462 7.61 0.000 1.000 0.159 0.000 18167.990 300.000 10.549 1 + 0 0.00 30.038 63.862 93.900 0.00 1.000 0.000 0.308 1.972 272.518 300.000 7.001 1 + 10000 100.00 71.233 22.660 93.892 3.87 0.214 0.500 0.182 0.055 646.261 300.000 8.164 1 + 20000 200.00 81.266 12.628 93.894 5.59 0.071 0.750 0.170 0.075 737.287 300.000 9.568 1 + 30000 300.00 63.518 30.377 93.895 7.55 0.143 0.600 0.164 0.045 576.272 300.000 11.169 1 + 40000 400.00 68.029 25.864 93.893 6.43 0.143 0.600 0.182 0.074 617.197 300.000 9.961 1 + 50000 500.00 70.300 23.595 93.895 7.27 0.286 0.333 0.144 0.030 637.796 300.000 11.363 1 + 60000 600.00 61.934 31.960 93.894 8.84 0.071 0.500 0.136 0.034 561.898 300.000 10.417 1 + 70000 700.00 69.908 23.986 93.894 7.37 0.071 0.667 0.182 0.047 634.239 300.000 8.729 1 + 80000 800.00 73.204 20.690 93.894 6.79 0.000 1.000 0.159 0.057 664.141 300.000 9.589 1 + 90000 900.00 78.731 15.162 93.892 7.11 0.143 0.500 0.170 0.047 714.285 300.000 9.163 1 + 100000 1000.00 61.251 32.644 93.894 7.33 0.143 0.750 0.244 0.028 555.698 300.000 7.857 1 + 110000 1100.00 69.998 23.895 93.893 6.83 0.071 0.667 0.197 0.043 635.054 300.000 8.390 1 + 120000 1200.00 68.796 25.098 93.894 6.76 0.286 0.200 0.145 0.052 624.151 300.000 10.371 1 + 130000 1300.00 66.646 27.248 93.894 9.39 0.143 0.500 0.148 0.026 604.647 300.000 12.333 1 + 140000 1400.00 64.156 29.737 93.893 7.40 0.071 0.750 0.227 0.047 582.059 300.000 10.021 1 + 150000 1500.00 73.679 20.214 93.893 5.19 0.143 0.800 0.236 0.065 668.456 300.000 8.177 1 + 160000 1600.00 68.253 25.641 93.894 6.49 0.071 0.800 0.291 0.060 619.223 300.000 7.202 1 + 170000 1700.00 76.872 17.022 93.894 6.46 0.071 0.500 0.159 0.060 697.419 300.000 9.207 1 + 180000 1800.00 62.344 31.549 93.893 5.86 0.000 1.000 0.136 0.062 565.620 300.000 10.758 1 + 190000 1900.00 65.025 28.869 93.893 4.85 0.071 0.667 0.288 0.042 589.939 300.000 8.905 1 + 200000 2000.00 62.299 31.596 93.894 4.84 0.214 0.571 0.195 0.052 565.205 300.000 8.574 1 + 210000 2100.00 56.024 37.870 93.894 4.86 0.071 0.000 0.136 0.008 508.276 300.000 9.865 1 + 220000 2200.00 62.325 31.569 93.894 5.55 0.143 0.600 0.182 0.024 565.444 300.000 9.576 1 + 230000 2300.00 66.322 27.572 93.894 5.79 0.071 0.500 0.205 0.016 601.710 300.000 8.476 1 + 240000 2400.00 73.535 20.359 93.894 2.88 0.286 0.429 0.195 0.032 667.151 300.000 7.670 1 + 250000 2500.00 80.496 13.397 93.893 4.12 0.286 0.333 0.159 0.030 730.303 300.000 8.577 1 + 260000 2600.00 70.617 23.278 93.895 6.52 0.071 0.500 0.205 0.022 640.673 300.000 10.377 1 + 270000 2699.95 70.379 27.945 98.324 4.98 0.000 1.000 0.227 0.047 638.515 300.000 9.766 1 + 280000 2799.95 57.363 40.961 98.324 4.34 0.071 0.750 0.250 0.026 520.428 300.000 7.882 1 + 290000 2899.95 70.012 28.311 98.323 4.33 0.000 1.000 0.182 0.021 635.184 300.000 8.102 1 + 300000 2999.95 64.875 33.448 98.323 4.18 0.143 0.750 0.307 0.055 588.581 300.000 8.438 1 + 310000 3099.95 69.392 28.932 98.323 4.33 0.000 1.000 0.500 0.045 629.560 300.000 9.012 1 + 320000 3199.95 69.629 28.694 98.323 4.56 0.071 0.750 0.273 0.038 631.713 300.000 8.464 1 + 330000 3299.95 64.030 34.294 98.324 7.29 0.071 0.833 0.288 0.037 580.913 300.000 8.111 1 + 340000 3399.95 66.512 31.811 98.323 7.54 0.000 1.000 0.364 0.026 603.428 300.000 11.033 1 + 350000 3499.95 55.143 43.181 98.325 7.76 0.000 1.000 0.136 0.048 500.289 300.000 12.398 1 + 360000 3599.95 64.736 33.587 98.323 8.38 0.071 0.750 0.193 0.018 587.319 300.000 9.484 1 + 370000 3699.95 65.780 32.544 98.324 7.35 0.071 0.667 0.197 0.052 596.787 300.000 9.015 1 + 380000 3799.95 72.201 26.122 98.324 4.96 0.071 0.667 0.288 0.018 655.048 300.000 7.909 1 + 390000 3899.95 66.256 34.331 100.587 4.99 0.000 1.000 0.545 0.035 601.109 300.000 9.184 1 + 400000 3999.95 75.145 25.441 100.586 4.67 0.000 1.000 0.325 0.054 681.751 300.000 9.171 1 + 410000 4099.95 64.530 36.055 100.585 6.28 0.071 0.875 0.261 0.030 585.449 300.000 9.064 1 + 420000 4199.95 79.244 21.342 100.586 8.20 0.143 0.500 0.227 0.046 718.938 300.000 10.079 1 + 430000 4299.95 62.053 38.534 100.588 7.34 0.071 0.500 0.295 0.029 562.978 300.000 10.230 1 + 440000 4399.95 74.078 26.305 100.383 6.55 0.000 1.000 0.136 0.091 672.072 300.000 10.458 1 + 450000 4499.95 65.342 35.041 100.384 7.13 0.000 1.000 0.348 0.091 592.820 300.000 10.003 1 + 460000 4599.95 71.784 28.599 100.383 8.19 0.000 1.000 0.273 0.062 651.265 300.000 10.879 1 + 470000 4699.95 74.129 26.254 100.383 6.78 0.000 1.000 0.227 0.035 672.539 300.000 9.150 1 + 480000 4799.95 82.597 17.785 100.382 7.52 0.071 0.750 0.170 0.058 749.363 300.000 9.962 1 + 490000 4899.95 68.602 31.779 100.382 8.28 0.071 0.000 0.136 0.054 622.395 300.000 10.003 1 + 500000 4999.95 66.048 34.336 100.384 7.09 0.071 0.750 0.216 0.032 599.224 300.000 9.348 1 + 510000 5099.95 75.627 24.756 100.383 7.75 0.071 0.500 0.136 0.025 686.130 300.000 9.496 1 + 520000 5199.95 60.092 40.292 100.383 8.32 0.143 0.500 0.182 0.030 545.182 300.000 10.558 1 + 530000 5299.95 65.705 34.679 100.384 8.74 0.071 0.750 0.182 0.014 596.111 300.000 11.133 1 + 540000 5399.95 61.595 38.790 100.384 9.35 0.143 0.750 0.205 0.035 558.818 300.000 11.636 1 + 550000 5499.95 60.432 39.952 100.384 7.54 0.000 1.000 0.182 0.026 548.272 300.000 12.193 1 + 560000 5599.95 77.513 22.871 100.384 5.40 0.143 0.778 0.227 0.025 703.236 300.000 7.892 1 + 570000 5699.95 64.794 35.589 100.383 6.04 0.000 1.000 0.258 0.028 587.847 300.000 9.327 1 + 580000 5799.95 68.094 32.290 100.384 4.88 0.143 0.500 0.159 0.012 617.781 300.000 9.014 1 + 590000 5899.95 67.278 33.106 100.384 5.03 0.000 1.000 0.386 0.025 610.385 300.000 9.614 1 + 600000 5999.95 57.245 43.139 100.384 7.25 0.000 1.000 0.318 0.040 519.360 300.000 11.331 1 + 610000 6099.95 61.526 38.858 100.384 7.25 0.071 0.750 0.239 0.027 558.191 300.000 11.016 1 + 620000 6199.95 63.637 36.747 100.384 7.72 0.000 1.000 0.182 0.030 577.344 300.000 11.228 1 + 630000 6299.95 71.163 29.220 100.384 6.90 0.000 1.000 0.205 0.012 645.631 300.000 10.453 1 + 640000 6399.95 64.678 35.706 100.384 6.58 0.000 1.000 0.136 0.023 586.792 300.000 11.511 1 + 650000 6499.95 63.915 36.469 100.384 5.73 0.000 1.000 0.182 0.056 579.870 300.000 10.241 1 + 660000 6599.95 74.476 25.907 100.384 8.06 0.071 0.500 0.136 0.049 675.689 300.000 12.138 1 + 670000 6699.95 53.336 47.049 100.384 6.57 0.071 0.750 0.148 0.040 483.890 300.000 9.734 1 + 680000 6799.95 74.251 26.132 100.383 5.32 0.000 1.000 0.197 0.022 673.646 300.000 9.927 1 + 690000 6899.95 81.652 18.731 100.384 6.05 0.071 0.875 0.301 0.022 740.793 300.000 8.492 1 + 700000 6999.95 80.655 19.729 100.384 6.08 0.000 1.000 0.333 0.034 731.742 300.000 9.382 1 + 710000 7099.95 71.796 28.587 100.384 5.34 0.000 1.000 0.216 0.017 651.372 300.000 9.281 1 + 720000 7199.95 73.650 26.734 100.384 6.13 0.000 1.000 0.212 0.032 668.195 300.000 9.635 1 + 730000 7299.95 67.326 33.058 100.384 5.60 0.143 0.333 0.182 0.022 610.817 300.000 9.087 1 + 740000 7399.95 67.413 32.972 100.384 5.15 0.214 0.500 0.174 0.013 611.602 300.000 7.717 1 + 750000 7499.95 67.816 32.568 100.384 4.61 0.143 0.333 0.197 0.027 615.264 300.000 8.543 1 + 760000 7599.95 72.626 27.756 100.383 3.68 0.071 0.833 0.242 0.050 658.905 300.000 8.219 1 + 770000 7699.95 71.616 28.767 100.384 4.14 0.214 0.500 0.220 0.082 649.741 300.000 8.236 1 + 780000 7799.95 70.149 30.233 100.383 5.33 0.143 0.714 0.234 0.035 636.430 300.000 7.947 1 + 790000 7899.95 68.756 31.627 100.383 7.28 0.143 0.500 0.136 0.064 623.787 300.000 10.279 1 + 800000 7999.95 66.056 34.328 100.384 10.03 0.214 0.400 0.209 0.024 599.296 300.000 11.921 1 + 810000 8099.95 69.194 31.190 100.384 7.03 0.071 0.750 0.273 0.024 627.762 300.000 8.913 1 + 820000 8199.95 75.866 24.518 100.384 5.28 0.143 0.714 0.357 0.035 688.292 300.000 8.097 1 + 830000 8299.95 69.687 30.697 100.384 5.19 0.071 0.500 0.159 0.040 632.240 300.000 10.153 1 + 840000 8399.95 79.145 21.239 100.384 8.45 0.143 0.000 0.136 0.019 718.041 300.000 12.153 1 + 850000 8499.95 80.713 19.672 100.385 8.14 0.000 1.000 0.197 0.028 732.270 300.000 11.194 1 + 860000 8599.95 76.277 24.107 100.384 7.21 0.000 1.000 0.216 0.038 692.023 300.000 10.338 1 + 870000 8699.95 64.001 36.382 100.383 6.42 0.000 1.000 0.364 0.087 580.648 300.000 9.763 1 + 880000 8799.95 78.199 22.184 100.383 6.34 0.143 0.333 0.197 0.046 709.464 300.000 9.468 1 + 890000 8899.95 62.123 38.262 100.385 5.13 0.071 0.800 0.391 0.018 563.609 300.000 8.645 1 + 900000 8999.95 69.764 30.619 100.383 5.18 0.071 0.667 0.152 0.028 632.935 300.000 9.745 1 + 910000 9099.95 77.171 23.212 100.384 5.46 0.214 0.625 0.239 0.025 700.138 300.000 7.380 1 + 920000 9199.95 79.691 20.692 100.383 8.73 0.000 1.000 0.136 0.065 723.000 300.000 12.873 1 + 930000 9299.95 56.455 43.929 100.384 11.47 0.000 NaN NaN 0.032 512.188 300.000 14.118 1 + 940000 9399.95 75.030 25.354 100.384 9.73 0.071 0.500 0.136 0.024 680.711 300.000 12.563 1 + 950000 9499.95 61.237 39.147 100.384 6.39 0.000 1.000 0.307 0.016 555.572 300.000 7.669 1 + 960000 9599.95 69.917 30.467 100.384 7.35 0.071 0.500 0.205 0.020 634.326 300.000 9.361 1 + 970000 9699.95 79.878 20.506 100.384 8.54 0.071 0.000 0.182 0.027 724.697 300.000 11.638 1 + 980000 9799.95 67.273 33.111 100.384 9.30 0.000 1.000 0.273 0.041 610.333 300.000 13.391 1 + 990000 9899.95 63.598 36.785 100.384 7.18 0.071 0.833 0.212 0.012 576.997 300.000 10.546 1 + 1000000 9999.95 71.068 29.317 100.385 6.03 0.214 0.571 0.247 0.026 644.768 300.000 7.839 1 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat index 4088c6e..d394ce5 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ - 0 0.00 33.444 115.074 148.518 12.87 0.000 NaN NaN 4.850 303.422 300.000 15.552 2 - 10000 1000.00 97.438 58.285 155.723 7.29 0.071 0.800 0.173 0.722 884.012 300.000 9.575 2 - 20000 2000.00 100.592 93.420 194.013 7.49 0.071 0.667 0.152 0.417 912.627 300.000 9.137 2 - 30000 2997.87 141.468 92.013 233.481 6.72 0.143 0.000 0.159 0.927 1283.475 300.000 11.259 2 - 40000 3997.41 185.429 93.231 278.661 10.23 0.000 1.000 0.136 0.473 1682.312 300.000 13.374 2 - 50000 4996.97 188.532 131.062 319.595 6.33 0.000 1.000 0.636 0.946 1710.463 300.000 9.424 2 - 60000 5996.12 220.372 168.892 389.264 8.78 0.000 NaN NaN 1.203 1999.328 300.000 12.407 2 - 70000 6991.85 401.719 154.996 556.715 7.72 0.000 NaN NaN 1.720 3644.606 300.000 10.184 2 - 80000 7986.94 558.598 218.067 776.666 8.57 0.000 1.000 0.182 0.975 5067.892 300.000 10.573 2 - 90000 8976.85 616.356 357.336 973.692 6.60 0.000 NaN NaN 0.731 5591.901 300.000 11.000 2 - 100000 9936.12 1446.035 915.099 2361.135 7.79 0.143 0.000 0.159 2.777 13119.179 300.000 10.371 2 - 110000 10604.20 2169.237 1023.908 3193.145 8.33 0.000 1.000 0.197 0.000 19680.439 300.000 9.980 2 - 120000 10604.22 2164.913 1028.232 3193.145 8.33 0.000 1.000 0.197 0.000 19641.209 300.000 9.978 2 - 130000 10604.23 2157.432 1035.714 3193.145 8.33 0.000 1.000 0.197 0.000 19573.334 300.000 9.977 2 - 140000 10604.24 2132.920 1060.225 3193.145 8.33 0.000 1.000 0.197 0.000 19350.956 300.000 9.976 2 - 150000 10820.53 2241.310 1871.891 4113.201 6.97 0.000 1.000 0.409 0.000 20334.325 300.000 9.791 2 - 160000 10820.53 2225.805 1887.397 4113.201 6.96 0.000 1.000 0.409 0.000 20193.649 300.000 9.789 2 - 170000 10820.54 2219.412 1893.789 4113.201 6.96 0.000 1.000 0.409 0.000 20135.654 300.000 9.788 2 - 180000 10820.54 2215.343 1897.858 4113.201 6.96 0.000 1.000 0.409 0.000 20098.740 300.000 9.788 2 - 190000 10820.54 2211.955 1901.246 4113.201 6.96 0.000 1.000 0.409 0.000 20067.999 300.000 9.787 2 - 200000 10820.54 2209.920 1903.282 4113.201 6.96 0.000 1.000 0.409 0.000 20049.533 300.000 9.787 2 - 210000 10820.54 2207.883 1905.318 4113.201 6.96 0.000 1.000 0.409 0.000 20031.055 300.000 9.787 2 - 220000 10820.54 2205.844 1907.357 4113.201 6.96 0.000 1.000 0.409 0.000 20012.560 300.000 9.787 2 - 230000 10820.54 2203.803 1909.398 4113.201 6.96 0.000 1.000 0.409 0.000 19994.044 300.000 9.786 2 - 240000 10820.54 2202.159 1911.042 4113.201 6.96 0.000 1.000 0.409 0.000 19979.127 300.000 9.786 2 - 250000 10820.54 2201.136 1912.065 4113.201 6.96 0.000 1.000 0.409 0.000 19969.847 300.000 9.786 2 - 260000 10820.54 2200.113 1913.089 4113.201 6.96 0.000 1.000 0.409 0.000 19960.558 300.000 9.786 2 - 270000 10820.55 2199.088 1914.114 4113.201 6.96 0.000 1.000 0.409 0.000 19951.260 300.000 9.786 2 - 280000 10820.55 2198.062 1915.140 4113.201 6.96 0.000 1.000 0.409 0.000 19941.952 300.000 9.786 2 - 290000 10820.55 2197.035 1916.167 4113.201 6.96 0.000 1.000 0.409 0.000 19932.633 300.000 9.786 2 - 300000 10820.55 2196.006 1917.195 4113.201 6.96 0.000 1.000 0.409 0.000 19923.302 300.000 9.785 2 - 310000 10820.55 2194.976 1918.225 4113.201 6.96 0.000 1.000 0.409 0.000 19913.960 300.000 9.785 2 - 320000 10820.55 2193.945 1919.256 4113.201 6.96 0.000 1.000 0.409 0.000 19904.603 300.000 9.785 2 - 330000 10820.55 2192.912 1920.289 4113.201 6.96 0.000 1.000 0.409 0.000 19895.233 300.000 9.785 2 - 340000 10820.55 2191.878 1921.323 4113.201 6.96 0.000 1.000 0.409 0.000 19885.848 300.000 9.785 2 - 350000 10820.55 2190.842 1922.360 4113.201 6.96 0.000 1.000 0.409 0.000 19876.447 300.000 9.785 2 - 360000 10820.55 2189.804 1923.398 4113.201 6.96 0.000 1.000 0.409 0.000 19867.029 300.000 9.785 2 - 370000 10820.55 2188.764 1924.438 4113.201 6.96 0.000 1.000 0.409 0.000 19857.594 300.000 9.785 2 - 380000 10820.55 2187.721 1925.480 4113.201 6.96 0.000 1.000 0.409 0.000 19848.139 300.000 9.784 2 - 390000 10820.55 2186.677 1926.524 4113.201 6.96 0.000 1.000 0.409 0.000 19838.665 300.000 9.784 2 - 400000 10820.55 2185.631 1927.571 4113.201 6.96 0.000 1.000 0.409 0.000 19829.170 300.000 9.784 2 - 410000 10820.55 2184.582 1928.620 4113.201 6.96 0.000 1.000 0.409 0.000 19819.654 300.000 9.784 2 - 420000 10820.55 2183.530 1929.671 4113.201 6.96 0.000 1.000 0.409 0.000 19810.114 300.000 9.784 2 - 430000 10820.55 2182.476 1930.725 4113.201 6.96 0.000 1.000 0.409 0.000 19800.550 300.000 9.784 2 - 440000 10820.55 2181.419 1931.782 4113.201 6.96 0.000 1.000 0.409 0.000 19790.962 300.000 9.784 2 - 450000 10820.55 2180.359 1932.842 4113.201 6.96 0.000 1.000 0.409 0.000 19781.346 300.000 9.783 2 - 460000 10820.55 2179.297 1933.905 4113.201 6.96 0.000 1.000 0.409 0.000 19771.704 300.000 9.783 2 - 470000 10820.55 2178.231 1934.971 4113.201 6.96 0.000 1.000 0.409 0.000 19762.033 300.000 9.783 2 - 480000 10820.56 2177.161 1936.040 4113.201 6.96 0.000 1.000 0.409 0.000 19752.331 300.000 9.783 2 - 490000 10820.56 2176.088 1937.113 4113.201 6.96 0.000 1.000 0.409 0.000 19742.599 300.000 9.783 2 - 500000 10820.56 2175.012 1938.189 4113.201 6.95 0.000 1.000 0.409 0.000 19732.834 300.000 9.783 2 - 510000 10820.56 2173.932 1939.269 4113.201 6.95 0.000 1.000 0.409 0.000 19723.035 300.000 9.783 2 - 520000 10820.56 2172.848 1940.353 4113.201 6.95 0.000 1.000 0.409 0.000 19713.200 300.000 9.783 2 - 530000 10820.56 2171.760 1941.441 4113.201 6.95 0.000 1.000 0.409 0.000 19703.329 300.000 9.782 2 - 540000 10820.56 2170.668 1942.533 4113.201 6.95 0.000 1.000 0.409 0.000 19693.420 300.000 9.782 2 - 550000 10820.56 2169.571 1943.630 4113.201 6.95 0.000 1.000 0.409 0.000 19683.472 300.000 9.782 2 - 560000 10820.56 2168.470 1944.731 4113.201 6.95 0.000 1.000 0.409 0.000 19673.482 300.000 9.782 2 - 570000 10820.56 2167.364 1945.837 4113.201 6.95 0.000 1.000 0.409 0.000 19663.450 300.000 9.782 2 - 580000 10820.56 2166.254 1946.948 4113.201 6.95 0.000 1.000 0.409 0.000 19653.373 300.000 9.782 2 - 590000 10820.56 2165.138 1948.063 4113.201 6.95 0.000 1.000 0.409 0.000 19643.251 300.000 9.782 2 - 600000 10820.56 2164.017 1949.184 4113.201 6.95 0.000 1.000 0.409 0.000 19633.082 300.000 9.782 2 - 610000 10820.56 2161.851 1951.350 4113.201 6.95 0.000 1.000 0.409 0.000 19613.430 300.000 9.781 2 - 620000 10820.56 2159.571 1953.631 4113.201 6.95 0.000 1.000 0.409 0.000 19592.742 300.000 9.781 2 - 630000 10820.56 2157.266 1955.935 4113.201 6.95 0.000 1.000 0.409 0.000 19571.830 300.000 9.781 2 - 640000 10820.57 2153.108 1960.093 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2828.727 1313.623 4142.350 6.25 0.000 1.000 0.148 0.000 25663.671 300.000 10.193 2 - 850000 10826.53 2828.659 1313.690 4142.350 6.25 0.000 1.000 0.148 0.000 25663.060 300.000 10.194 2 - 860000 10826.53 2828.582 1313.767 4142.350 6.25 0.000 1.000 0.148 0.000 25662.361 300.000 10.194 2 - 870000 10826.53 2828.495 1313.854 4142.350 6.25 0.000 1.000 0.148 0.000 25661.571 300.000 10.194 2 - 880000 10826.53 2828.398 1313.952 4142.350 6.25 0.000 1.000 0.148 0.000 25660.688 300.000 10.194 2 - 890000 10826.53 2828.290 1314.059 4142.350 6.25 0.000 1.000 0.148 0.000 25659.711 300.000 10.194 2 - 900000 10826.53 2828.172 1314.178 4142.350 6.25 0.000 1.000 0.148 0.000 25658.637 300.000 10.194 2 - 910000 10826.53 2828.043 1314.307 4142.350 6.25 0.000 1.000 0.148 0.000 25657.463 300.000 10.195 2 - 920000 10826.53 2827.902 1314.448 4142.350 6.25 0.000 1.000 0.148 0.000 25656.188 300.000 10.195 2 - 930000 10826.54 2827.750 1314.600 4142.350 6.25 0.000 1.000 0.148 0.000 25654.808 300.000 10.195 2 - 940000 10826.54 2827.586 1314.763 4142.350 6.25 0.000 1.000 0.148 0.000 25653.322 300.000 10.195 2 - 950000 10826.54 2827.410 1314.939 4142.350 6.25 0.000 1.000 0.148 0.000 25651.728 300.000 10.195 2 - 960000 10826.54 2827.222 1315.127 4142.350 6.25 0.000 1.000 0.148 0.000 25650.021 300.000 10.195 2 - 970000 10826.54 2827.022 1315.328 4142.350 6.25 0.000 1.000 0.148 0.000 25648.200 300.000 10.196 2 - 980000 10826.54 2826.808 1315.542 4142.350 6.25 0.000 1.000 0.148 0.000 25646.263 300.000 10.196 2 - 990000 10826.54 2826.517 1315.833 4142.350 6.25 0.000 1.000 0.148 0.000 25643.618 300.000 10.196 2 - 1000000 10826.54 2826.015 1316.335 4142.350 6.25 0.000 1.000 0.148 0.000 25639.064 300.000 10.196 2 + 0 0.00 33.415 63.862 97.277 0.00 1.000 0.000 0.308 1.972 303.155 300.000 7.001 2 + 10000 100.00 76.434 20.836 97.270 4.02 0.286 0.429 0.240 0.057 693.448 300.000 8.444 2 + 20000 200.00 70.295 26.975 97.270 4.37 0.071 0.857 0.227 0.043 637.754 300.000 8.596 2 + 30000 300.00 69.182 28.090 97.272 6.36 0.143 0.600 0.182 0.041 627.655 300.000 9.375 2 + 40000 400.00 69.200 28.070 97.270 7.22 0.000 NaN NaN 0.043 627.815 300.000 10.085 2 + 50000 500.00 74.341 22.930 97.271 5.91 0.286 0.429 0.169 0.036 674.461 300.000 8.556 2 + 60000 600.00 73.465 23.806 97.270 5.80 0.071 0.750 0.273 0.016 666.508 300.000 8.575 2 + 70000 700.00 60.887 36.383 97.270 6.11 0.143 0.600 0.245 0.030 552.400 300.000 8.820 2 + 80000 800.00 74.736 22.535 97.270 6.16 0.143 0.667 0.174 0.049 678.042 300.000 9.093 2 + 90000 900.00 58.287 38.983 97.271 6.86 0.000 1.000 0.227 0.055 528.812 300.000 10.816 2 + 100000 1000.00 60.752 36.519 97.271 4.95 0.143 0.667 0.265 0.023 551.178 300.000 8.629 2 + 110000 1100.00 74.966 22.304 97.271 5.42 0.071 0.500 0.136 0.049 680.132 300.000 9.410 2 + 120000 1200.00 56.931 40.340 97.271 8.77 0.143 0.750 0.239 0.048 516.511 300.000 11.350 2 + 130000 1300.00 72.809 24.462 97.270 6.89 0.143 0.667 0.159 0.046 660.558 300.000 9.656 2 + 140000 1400.00 63.783 33.488 97.271 6.18 0.143 0.000 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0.032 695.030 300.000 7.786 2 + 260000 2600.00 75.426 21.845 97.271 4.60 0.214 0.250 0.159 0.050 684.306 300.000 8.928 2 + 270000 2700.00 71.006 26.264 97.270 6.02 0.071 0.800 0.209 0.016 644.201 300.000 9.852 2 + 280000 2800.00 59.154 38.118 97.272 6.27 0.000 1.000 0.136 0.029 536.675 300.000 9.180 2 + 290000 2900.00 68.814 28.458 97.272 6.75 0.000 NaN NaN 0.018 624.316 300.000 10.810 2 + 300000 3000.00 67.613 29.658 97.270 6.28 0.071 0.000 0.136 0.027 613.417 300.000 10.749 2 + 310000 3100.00 62.111 35.161 97.272 7.33 0.143 0.600 0.155 0.012 563.502 300.000 10.536 2 + 320000 3200.00 68.117 29.153 97.271 9.40 0.143 0.000 0.159 0.046 617.993 300.000 11.918 2 + 330000 3300.00 61.290 35.981 97.270 8.01 0.214 0.250 0.148 0.030 556.050 300.000 10.718 2 + 340000 3400.00 56.526 40.746 97.272 6.88 0.071 0.667 0.303 0.029 512.833 300.000 7.887 2 + 350000 3500.00 59.893 37.378 97.271 5.98 0.000 1.000 0.386 0.044 543.381 300.000 9.318 2 + 360000 3600.00 71.239 26.032 97.270 4.84 0.071 0.750 0.216 0.023 646.313 300.000 8.558 2 + 370000 3700.00 71.218 26.053 97.271 5.84 0.143 0.333 0.167 0.031 646.129 300.000 9.646 2 + 380000 3800.00 62.280 34.991 97.271 6.83 0.071 0.800 0.173 0.026 565.036 300.000 9.923 2 + 390000 3900.00 58.054 39.217 97.271 7.16 0.071 0.500 0.159 0.028 526.700 300.000 9.939 2 + 400000 4000.00 60.870 36.401 97.271 6.49 0.000 1.000 0.273 0.018 552.248 300.000 10.658 2 + 410000 4100.00 71.912 25.359 97.272 6.78 0.071 0.800 0.173 0.030 652.426 300.000 10.175 2 + 420000 4200.00 71.662 25.609 97.271 5.84 0.000 1.000 0.182 0.037 650.152 300.000 9.133 2 + 430000 4300.00 66.576 30.695 97.271 3.79 0.000 1.000 0.291 0.052 604.013 300.000 7.700 2 + 440000 4400.00 58.446 38.825 97.271 3.60 0.214 0.500 0.288 0.009 530.254 300.000 7.435 2 + 450000 4500.00 58.778 38.493 97.271 5.93 0.071 0.000 0.136 0.049 533.262 300.000 9.221 2 + 460000 4600.00 82.330 14.940 97.270 5.51 0.143 0.750 0.233 0.057 746.940 300.000 7.044 2 + 470000 4700.00 73.330 23.941 97.271 4.87 0.071 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7.20 0.000 1.000 0.239 0.031 709.993 300.000 7.380 2 + 590000 5900.00 68.474 28.797 97.271 6.09 0.071 0.909 0.277 0.032 621.234 300.000 7.567 2 + 600000 6000.00 78.019 19.251 97.271 5.62 0.143 0.333 0.212 0.024 707.830 300.000 9.939 2 + 610000 6100.00 59.265 38.006 97.271 8.67 0.071 0.500 0.159 0.023 537.681 300.000 12.263 2 + 620000 6200.00 70.549 26.722 97.271 10.36 0.143 0.500 0.148 0.027 640.056 300.000 13.121 2 + 630000 6300.00 66.505 30.766 97.271 7.63 0.000 1.000 0.136 0.020 603.372 300.000 11.755 2 + 640000 6400.00 78.492 18.777 97.270 4.57 0.286 0.636 0.277 0.091 712.123 300.000 8.021 2 + 650000 6500.00 70.644 26.627 97.271 4.69 0.071 0.800 0.318 0.020 640.917 300.000 7.906 2 + 660000 6600.00 70.490 26.780 97.270 4.63 0.071 0.833 0.250 0.041 639.522 300.000 8.402 2 + 670000 6700.00 67.382 29.889 97.271 4.38 0.214 0.625 0.312 0.062 611.322 300.000 8.618 2 + 680000 6800.00 80.007 17.263 97.270 4.51 0.143 0.600 0.191 0.060 725.868 300.000 9.493 2 + 690000 6900.00 73.905 23.366 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59.635 37.636 97.271 4.46 0.214 0.250 0.159 0.046 541.044 300.000 9.133 2 + 920000 9200.00 71.069 26.202 97.270 4.97 0.071 0.800 0.364 0.027 644.772 300.000 7.669 2 + 930000 9300.00 67.300 29.970 97.271 6.98 0.143 0.333 0.212 0.019 610.583 300.000 9.849 2 + 940000 9400.00 67.945 29.325 97.270 8.85 0.071 0.500 0.136 0.035 616.433 300.000 12.802 2 + 950000 9500.00 78.136 19.135 97.271 8.81 0.143 0.500 0.159 0.021 708.890 300.000 11.402 2 + 960000 9600.00 75.084 22.186 97.271 7.20 0.071 0.833 0.167 0.042 681.205 300.000 9.785 2 + 970000 9700.00 73.752 23.519 97.271 5.51 0.143 0.500 0.170 0.024 669.119 300.000 9.287 2 + 980000 9800.00 70.204 27.067 97.271 6.39 0.143 0.600 0.209 0.067 636.927 300.000 8.310 2 + 990000 9900.00 83.648 13.621 97.269 7.37 0.071 0.500 0.273 0.031 758.900 300.000 9.155 2 + 1000000 10000.00 75.032 22.238 97.271 6.72 0.071 0.750 0.182 0.028 680.731 300.000 7.729 2 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB003.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB003.stat index e9a6dfe..e74004f 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB003.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB003.stat @@ -1,101 +1,101 @@ - 0 0.00 28.343 115.074 143.417 12.87 0.000 NaN NaN 4.850 257.144 300.000 15.552 3 - 10000 1000.00 90.814 59.628 150.442 7.23 0.071 0.500 0.136 0.646 823.909 300.000 11.845 3 - 20000 1999.82 123.109 45.819 168.928 8.64 0.000 NaN NaN 0.325 1116.904 300.000 12.164 3 - 30000 2997.77 136.697 104.464 241.162 5.35 0.000 1.000 0.227 0.818 1240.189 300.000 8.037 3 - 40000 3997.77 143.955 87.777 231.733 4.55 0.000 1.000 0.455 0.855 1306.038 300.000 8.933 3 - 50000 4985.32 253.386 98.688 352.074 8.77 0.071 0.000 0.136 0.538 2298.850 300.000 11.269 3 - 60000 5985.07 335.178 168.810 503.988 9.47 0.000 1.000 0.182 0.585 3040.906 300.000 13.336 3 - 70000 6965.71 525.286 365.807 891.093 7.72 0.000 1.000 0.318 1.045 4765.666 300.000 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792.100 2458.321 8.03 0.000 1.000 0.159 0.000 15116.820 300.000 11.471 4 - 250000 15398.81 1666.298 792.023 2458.321 8.03 0.000 1.000 0.159 0.000 15117.520 300.000 11.471 4 - 260000 15398.81 1666.373 791.949 2458.321 8.03 0.000 1.000 0.159 0.000 15118.194 300.000 11.471 4 - 270000 15398.81 1666.444 791.878 2458.321 8.03 0.000 1.000 0.159 0.000 15118.840 300.000 11.471 4 - 280000 15398.81 1666.512 791.809 2458.321 8.03 0.000 1.000 0.159 0.000 15119.458 300.000 11.471 4 - 290000 15398.82 1666.577 791.744 2458.321 8.03 0.000 1.000 0.159 0.000 15120.048 300.000 11.471 4 - 300000 15398.82 1666.639 791.683 2458.321 8.03 0.000 1.000 0.159 0.000 15120.608 300.000 11.472 4 - 310000 15398.82 1666.697 791.624 2458.321 8.03 0.000 1.000 0.159 0.000 15121.138 300.000 11.472 4 - 320000 15398.82 1666.752 791.569 2458.321 8.03 0.000 1.000 0.159 0.000 15121.636 300.000 11.472 4 - 330000 15398.82 1666.804 791.518 2458.321 8.03 0.000 1.000 0.159 0.000 15122.103 300.000 11.472 4 - 340000 15398.82 1666.851 791.470 2458.321 8.03 0.000 1.000 0.159 0.000 15122.534 300.000 11.472 4 - 350000 15398.82 1666.874 791.448 2458.321 8.03 0.000 1.000 0.159 0.000 15122.738 300.000 11.472 4 - 360000 15398.82 1666.895 791.426 2458.321 8.03 0.000 1.000 0.159 0.000 15122.934 300.000 11.472 4 - 370000 15398.82 1666.916 791.406 2458.321 8.03 0.000 1.000 0.159 0.000 15123.122 300.000 11.472 4 - 380000 15398.82 1666.936 791.386 2458.321 8.03 0.000 1.000 0.159 0.000 15123.301 300.000 11.472 4 - 390000 15398.82 1666.954 791.367 2458.321 8.03 0.000 1.000 0.159 0.000 15123.470 300.000 11.472 4 - 400000 15398.82 1666.972 791.349 2458.321 8.03 0.000 1.000 0.159 0.000 15123.631 300.000 11.472 4 - 410000 15398.82 1666.989 791.333 2458.321 8.03 0.000 1.000 0.159 0.000 15123.783 300.000 11.472 4 - 420000 15398.82 1667.004 791.317 2458.321 8.03 0.000 1.000 0.159 0.000 15123.926 300.000 11.473 4 - 430000 15398.82 1667.019 791.302 2458.321 8.03 0.000 1.000 0.159 0.000 15124.059 300.000 11.473 4 - 440000 15398.82 1667.033 791.289 2458.321 8.03 0.000 1.000 0.159 0.000 15124.182 300.000 11.473 4 - 450000 15398.82 1667.045 791.276 2458.321 8.03 0.000 1.000 0.159 0.000 15124.297 300.000 11.473 4 - 460000 15398.82 1667.057 791.265 2458.321 8.03 0.000 1.000 0.159 0.000 15124.401 300.000 11.473 4 - 470000 15398.82 1667.067 791.254 2458.321 8.03 0.000 1.000 0.159 0.000 15124.495 300.000 11.473 4 - 480000 15398.82 1667.077 791.245 2458.321 8.03 0.000 1.000 0.159 0.000 15124.580 300.000 11.473 4 - 490000 15398.82 1667.085 791.237 2458.321 8.03 0.000 1.000 0.159 0.000 15124.654 300.000 11.473 4 - 500000 15398.82 1667.092 791.230 2458.321 8.03 0.000 1.000 0.159 0.000 15124.718 300.000 11.473 4 - 510000 15398.82 1667.098 791.224 2458.321 8.03 0.000 1.000 0.159 0.000 15124.772 300.000 11.473 4 - 520000 15398.82 1667.102 791.219 2458.321 8.03 0.000 1.000 0.159 0.000 15124.815 300.000 11.473 4 - 530000 15398.82 1667.106 791.216 2458.321 8.03 0.000 1.000 0.159 0.000 15124.847 300.000 11.473 4 - 540000 15398.82 1667.108 791.213 2458.321 8.03 0.000 1.000 0.159 0.000 15124.868 300.000 11.473 4 - 550000 15398.82 1667.109 791.212 2458.321 8.03 0.000 1.000 0.159 0.000 15124.878 300.000 11.473 4 - 560000 15398.82 1667.109 791.212 2458.321 8.03 0.000 1.000 0.159 0.000 15124.878 300.000 11.473 4 - 570000 15398.82 1667.108 791.213 2458.321 8.03 0.000 1.000 0.159 0.000 15124.865 300.000 11.474 4 - 580000 15398.82 1667.105 791.216 2458.321 8.03 0.000 1.000 0.159 0.000 15124.842 300.000 11.474 4 - 590000 15398.82 1667.102 791.220 2458.321 8.03 0.000 1.000 0.159 0.000 15124.806 300.000 11.474 4 - 600000 15398.82 1667.096 791.225 2458.321 8.03 0.000 1.000 0.159 0.000 15124.759 300.000 11.474 4 - 610000 15398.82 1667.090 791.232 2458.321 8.03 0.000 1.000 0.159 0.000 15124.700 300.000 11.474 4 - 620000 15398.82 1667.082 791.240 2458.321 8.03 0.000 1.000 0.159 0.000 15124.629 300.000 11.474 4 - 630000 15398.82 1667.073 791.249 2458.321 8.03 0.000 1.000 0.159 0.000 15124.545 300.000 11.474 4 - 640000 15398.82 1667.062 791.259 2458.321 8.03 0.000 1.000 0.159 0.000 15124.449 300.000 11.474 4 - 650000 15398.82 1667.050 791.271 2458.321 8.03 0.000 1.000 0.159 0.000 15124.340 300.000 11.474 4 - 660000 15398.83 1667.037 791.284 2458.321 8.03 0.000 1.000 0.159 0.000 15124.224 300.000 11.474 4 - 670000 15398.83 1667.030 791.291 2458.321 8.03 0.000 1.000 0.159 0.000 15124.158 300.000 11.474 4 - 680000 15398.83 1667.023 791.299 2458.321 8.03 0.000 1.000 0.159 0.000 15124.090 300.000 11.474 4 - 690000 15398.83 1667.015 791.307 2458.321 8.03 0.000 1.000 0.159 0.000 15124.018 300.000 11.474 4 - 700000 15398.83 1667.006 791.315 2458.321 8.03 0.000 1.000 0.159 0.000 15123.942 300.000 11.474 4 - 710000 15398.83 1666.998 791.324 2458.321 8.03 0.000 1.000 0.159 0.000 15123.864 300.000 11.474 4 - 720000 15398.83 1666.989 791.333 2458.321 8.03 0.000 1.000 0.159 0.000 15123.782 300.000 11.474 4 - 730000 15398.83 1666.979 791.342 2458.321 8.03 0.000 1.000 0.159 0.000 15123.696 300.000 11.474 4 - 740000 15398.83 1666.969 791.352 2458.321 8.03 0.000 1.000 0.159 0.000 15123.607 300.000 11.474 4 - 750000 15398.83 1666.959 791.362 2458.321 8.03 0.000 1.000 0.159 0.000 15123.515 300.000 11.474 4 - 760000 15398.83 1666.949 791.373 2458.321 8.03 0.000 1.000 0.159 0.000 15123.419 300.000 11.474 4 - 770000 15398.83 1666.938 791.384 2458.321 8.03 0.000 1.000 0.159 0.000 15123.320 300.000 11.474 4 - 780000 15398.83 1666.926 791.395 2458.321 8.03 0.000 1.000 0.159 0.000 15123.217 300.000 11.474 4 - 790000 15398.83 1666.915 791.407 2458.321 8.03 0.000 1.000 0.159 0.000 15123.111 300.000 11.475 4 - 800000 15398.83 1666.903 791.419 2458.321 8.03 0.000 1.000 0.159 0.000 15123.001 300.000 11.475 4 - 810000 15398.83 1666.890 791.431 2458.321 8.03 0.000 1.000 0.159 0.000 15122.887 300.000 11.475 4 - 820000 15398.83 1666.877 791.444 2458.321 8.03 0.000 1.000 0.159 0.000 15122.770 300.000 11.475 4 - 830000 15398.83 1666.864 791.458 2458.321 8.03 0.000 1.000 0.159 0.000 15122.649 300.000 11.475 4 - 840000 15398.83 1666.850 791.471 2458.321 8.03 0.000 1.000 0.159 0.000 15122.525 300.000 11.475 4 - 850000 15398.83 1666.836 791.486 2458.321 8.03 0.000 1.000 0.159 0.000 15122.397 300.000 11.475 4 - 860000 15398.83 1666.821 791.500 2458.321 8.03 0.000 1.000 0.159 0.000 15122.265 300.000 11.475 4 - 870000 15398.83 1666.806 791.515 2458.321 8.03 0.000 1.000 0.159 0.000 15122.129 300.000 11.475 4 - 880000 15398.83 1666.791 791.530 2458.321 8.03 0.000 1.000 0.159 0.000 15121.990 300.000 11.475 4 - 890000 15398.83 1666.775 791.546 2458.321 8.03 0.000 1.000 0.159 0.000 15121.847 300.000 11.475 4 - 900000 15398.83 1666.759 791.562 2458.321 8.03 0.000 1.000 0.159 0.000 15121.700 300.000 11.475 4 - 910000 15398.83 1666.742 791.579 2458.321 8.03 0.000 1.000 0.159 0.000 15121.549 300.000 11.475 4 - 920000 15398.83 1666.725 791.596 2458.321 8.03 0.000 1.000 0.159 0.000 15121.394 300.000 11.475 4 - 930000 15398.83 1666.708 791.614 2458.321 8.03 0.000 1.000 0.159 0.000 15121.235 300.000 11.475 4 - 940000 15398.83 1666.690 791.632 2458.321 8.03 0.000 1.000 0.159 0.000 15121.072 300.000 11.475 4 - 950000 15398.83 1666.672 791.650 2458.321 8.03 0.000 1.000 0.159 0.000 15120.906 300.000 11.475 4 - 960000 15398.83 1666.653 791.669 2458.321 8.03 0.000 1.000 0.159 0.000 15120.735 300.000 11.475 4 - 970000 15398.83 1666.634 791.688 2458.321 8.03 0.000 1.000 0.159 0.000 15120.561 300.000 11.475 4 - 980000 15398.83 1666.614 791.708 2458.321 8.03 0.000 1.000 0.159 0.000 15120.382 300.000 11.475 4 - 990000 15398.83 1666.594 791.728 2458.321 8.03 0.000 1.000 0.159 0.000 15120.199 300.000 11.475 4 - 1000000 15398.83 1666.573 791.748 2458.321 8.03 0.000 1.000 0.159 0.000 15120.012 300.000 11.475 4 + 0 0.00 27.886 63.862 91.748 0.00 1.000 0.000 0.308 1.972 252.992 300.000 7.001 4 + 10000 100.00 68.892 22.850 91.742 3.76 0.286 0.200 0.173 0.046 625.026 300.000 8.671 4 + 20000 200.00 60.688 31.055 91.743 7.70 0.071 0.667 0.152 0.012 550.592 300.000 10.940 4 + 30000 300.00 82.361 9.380 91.741 6.64 0.071 0.833 0.174 0.017 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b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB005.stat index aca0bd1..1d0d190 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB005.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB005.stat @@ -1,101 +1,101 @@ - 0 0.00 34.855 115.074 149.929 12.87 0.000 NaN NaN 4.850 316.222 300.000 15.552 5 - 10000 999.93 118.803 44.906 163.709 7.03 0.000 NaN NaN 0.294 1077.842 300.000 10.757 5 - 20000 1999.92 109.568 56.033 165.601 9.67 0.071 0.500 0.136 0.248 994.058 300.000 13.280 5 - 30000 2999.92 82.207 87.461 169.668 11.06 0.000 1.000 0.318 0.245 745.826 300.000 13.931 5 - 40000 3999.92 100.236 70.299 170.535 7.39 0.071 0.667 0.303 0.557 909.394 300.000 9.171 5 - 50000 4999.93 112.498 60.477 172.976 8.20 0.071 0.000 0.136 0.239 1020.644 300.000 11.847 5 - 60000 5999.80 127.174 74.026 201.200 7.62 0.000 NaN NaN 0.774 1153.792 300.000 10.222 5 - 70000 6999.73 160.574 95.857 256.431 9.56 0.000 1.000 0.159 0.517 1456.809 300.000 11.837 5 - 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9.90 0.071 0.667 0.182 1.620 13002.477 300.000 13.094 6 - 130000 12138.14 1713.701 952.100 2665.801 7.63 0.071 0.500 0.136 0.000 15547.585 300.000 11.783 6 - 140000 12138.15 1703.030 962.771 2665.801 7.63 0.071 0.500 0.136 0.000 15450.766 300.000 11.785 6 - 150000 12138.16 1686.046 979.755 2665.801 7.63 0.071 0.500 0.136 0.000 15296.681 300.000 11.787 6 - 160000 12359.21 2041.143 1034.616 3075.760 6.81 0.071 0.750 0.227 0.000 18518.308 300.000 9.436 6 - 170000 12379.70 1994.329 1210.232 3204.561 7.20 0.000 1.000 0.159 0.000 18093.584 300.000 10.937 6 - 180000 12379.71 1994.785 1209.775 3204.561 7.20 0.000 1.000 0.159 0.000 18097.723 300.000 10.937 6 - 190000 12379.71 1994.914 1209.647 3204.561 7.20 0.000 1.000 0.159 0.000 18098.888 300.000 10.937 6 - 200000 12379.71 1994.988 1209.573 3204.561 7.20 0.000 1.000 0.159 0.000 18099.563 300.000 10.938 6 - 210000 12379.71 1995.035 1209.525 3204.561 7.20 0.000 1.000 0.159 0.000 18099.992 300.000 10.938 6 - 220000 12379.71 1995.079 1209.482 3204.561 7.20 0.000 1.000 0.159 0.000 18100.387 300.000 10.938 6 - 230000 12379.71 1995.100 1209.460 3204.561 7.20 0.000 1.000 0.159 0.000 18100.581 300.000 10.938 6 - 240000 12379.71 1995.119 1209.441 3204.561 7.20 0.000 1.000 0.159 0.000 18100.754 300.000 10.938 6 - 250000 12379.71 1995.137 1209.423 3204.561 7.20 0.000 1.000 0.159 0.000 18100.918 300.000 10.938 6 - 260000 12379.71 1995.154 1209.406 3204.561 7.20 0.000 1.000 0.159 0.000 18101.072 300.000 10.938 6 - 270000 12379.71 1995.170 1209.391 3204.561 7.20 0.000 1.000 0.159 0.000 18101.215 300.000 10.938 6 - 280000 12379.71 1995.179 1209.381 3204.561 7.20 0.000 1.000 0.159 0.000 18101.298 300.000 10.938 6 - 290000 12379.71 1995.186 1209.374 3204.561 7.20 0.000 1.000 0.159 0.000 18101.362 300.000 10.938 6 - 300000 12379.71 1995.193 1209.367 3204.561 7.20 0.000 1.000 0.159 0.000 18101.423 300.000 10.938 6 - 310000 12379.71 1995.200 1209.361 3204.561 7.20 0.000 1.000 0.159 0.000 18101.482 300.000 10.938 6 - 320000 12379.71 1995.206 1209.355 3204.561 7.20 0.000 1.000 0.159 0.000 18101.537 300.000 10.938 6 - 330000 12379.71 1995.212 1209.349 3204.561 7.20 0.000 1.000 0.159 0.000 18101.590 300.000 10.938 6 - 340000 12379.71 1995.217 1209.344 3204.561 7.20 0.000 1.000 0.159 0.000 18101.639 300.000 10.938 6 - 350000 12379.71 1995.222 1209.339 3204.561 7.20 0.000 1.000 0.159 0.000 18101.685 300.000 10.938 6 - 360000 12379.72 1995.227 1209.334 3204.561 7.20 0.000 1.000 0.159 0.000 18101.729 300.000 10.938 6 - 370000 12379.72 1995.231 1209.329 3204.561 7.20 0.000 1.000 0.159 0.000 18101.769 300.000 10.938 6 - 380000 12379.72 1995.234 1209.326 3204.561 7.20 0.000 1.000 0.159 0.000 18101.798 300.000 10.938 6 - 390000 12379.72 1995.236 1209.324 3204.561 7.20 0.000 1.000 0.159 0.000 18101.816 300.000 10.938 6 - 400000 12379.72 1995.238 1209.322 3204.561 7.20 0.000 1.000 0.159 0.000 18101.832 300.000 10.938 6 - 410000 12379.72 1995.240 1209.321 3204.561 7.20 0.000 1.000 0.159 0.000 18101.848 300.000 10.938 6 - 420000 12379.72 1995.242 1209.319 3204.561 7.20 0.000 1.000 0.159 0.000 18101.863 300.000 10.938 6 - 430000 12379.72 1995.243 1209.317 3204.561 7.20 0.000 1.000 0.159 0.000 18101.878 300.000 10.938 6 - 440000 12379.72 1995.245 1209.316 3204.561 7.20 0.000 1.000 0.159 0.000 18101.891 300.000 10.938 6 - 450000 12379.72 1995.246 1209.315 3204.561 7.20 0.000 1.000 0.159 0.000 18101.903 300.000 10.938 6 - 460000 12379.72 1995.247 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.915 300.000 10.938 6 - 470000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.926 300.000 10.938 6 - 480000 12379.72 1995.250 1209.311 3204.561 7.20 0.000 1.000 0.159 0.000 18101.936 300.000 10.938 6 - 490000 12379.72 1995.251 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.945 300.000 10.938 6 - 500000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.953 300.000 10.938 6 - 510000 12379.72 1995.252 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.960 300.000 10.938 6 - 520000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.966 300.000 10.938 6 - 530000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.972 300.000 10.938 6 - 540000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.976 300.000 10.938 6 - 550000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.980 300.000 10.938 6 - 560000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.982 300.000 10.938 6 - 570000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 - 580000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.985 300.000 10.938 6 - 590000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.985 300.000 10.938 6 - 600000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 - 610000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 - 620000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.983 300.000 10.938 6 - 630000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.982 300.000 10.938 6 - 640000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.981 300.000 10.938 6 - 650000 12379.72 1995.254 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.979 300.000 10.938 6 - 660000 12379.72 1995.254 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.977 300.000 10.938 6 - 670000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.975 300.000 10.938 6 - 680000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.973 300.000 10.938 6 - 690000 12379.72 1995.253 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.970 300.000 10.938 6 - 700000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.968 300.000 10.938 6 - 710000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.965 300.000 10.938 6 - 720000 12379.72 1995.252 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.961 300.000 10.938 6 - 730000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.958 300.000 10.938 6 - 740000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.954 300.000 10.938 6 - 750000 12379.72 1995.251 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.950 300.000 10.938 6 - 760000 12379.72 1995.251 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.946 300.000 10.938 6 - 770000 12379.72 1995.250 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.941 300.000 10.938 6 - 780000 12379.72 1995.250 1209.311 3204.561 7.20 0.000 1.000 0.159 0.000 18101.936 300.000 10.938 6 - 790000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.931 300.000 10.938 6 - 800000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.926 300.000 10.938 6 - 810000 12379.72 1995.248 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.920 300.000 10.938 6 - 820000 12379.72 1995.247 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.914 300.000 10.938 6 - 830000 12379.72 1995.247 1209.314 3204.561 7.20 0.000 1.000 0.159 0.000 18101.908 300.000 10.938 6 - 840000 12379.72 1995.246 1209.315 3204.561 7.20 0.000 1.000 0.159 0.000 18101.901 300.000 10.938 6 - 850000 12379.72 1995.245 1209.316 3204.561 7.20 0.000 1.000 0.159 0.000 18101.895 300.000 10.938 6 - 860000 12379.72 1995.244 1209.316 3204.561 7.20 0.000 1.000 0.159 0.000 18101.888 300.000 10.938 6 - 870000 12379.72 1995.244 1209.317 3204.561 7.20 0.000 1.000 0.159 0.000 18101.880 300.000 10.938 6 - 880000 12379.72 1995.243 1209.318 3204.561 7.20 0.000 1.000 0.159 0.000 18101.873 300.000 10.938 6 - 890000 12379.72 1995.242 1209.319 3204.561 7.20 0.000 1.000 0.159 0.000 18101.865 300.000 10.938 6 - 900000 12379.72 1995.241 1209.320 3204.561 7.20 0.000 1.000 0.159 0.000 18101.857 300.000 10.938 6 - 910000 12379.72 1995.240 1209.321 3204.561 7.20 0.000 1.000 0.159 0.000 18101.849 300.000 10.938 6 - 920000 12379.72 1995.239 1209.322 3204.561 7.20 0.000 1.000 0.159 0.000 18101.840 300.000 10.938 6 - 930000 12379.72 1995.238 1209.323 3204.561 7.20 0.000 1.000 0.159 0.000 18101.831 300.000 10.938 6 - 940000 12379.72 1995.237 1209.324 3204.561 7.20 0.000 1.000 0.159 0.000 18101.822 300.000 10.938 6 - 950000 12379.72 1995.236 1209.325 3204.561 7.20 0.000 1.000 0.159 0.000 18101.813 300.000 10.938 6 - 960000 12379.72 1995.235 1209.326 3204.561 7.20 0.000 1.000 0.159 0.000 18101.803 300.000 10.938 6 - 970000 12379.72 1995.234 1209.327 3204.561 7.20 0.000 1.000 0.159 0.000 18101.793 300.000 10.938 6 - 980000 12379.72 1995.233 1209.328 3204.561 7.20 0.000 1.000 0.159 0.000 18101.782 300.000 10.938 6 - 990000 12379.72 1995.232 1209.329 3204.561 7.20 0.000 1.000 0.159 0.000 18101.772 300.000 10.938 6 - 1000000 12379.72 1995.230 1209.330 3204.561 7.20 0.000 1.000 0.159 0.000 18101.762 300.000 10.938 6 + 0 0.00 35.031 63.862 98.893 0.00 1.000 0.000 0.308 1.972 317.817 300.000 7.001 6 + 10000 100.00 76.316 22.569 98.885 4.61 0.000 1.000 0.420 0.056 692.381 300.000 8.160 6 + 20000 200.00 73.102 25.784 98.886 5.84 0.071 0.800 0.273 0.088 663.223 300.000 8.258 6 + 30000 300.00 74.301 24.585 98.887 4.90 0.143 0.600 0.182 0.017 674.102 300.000 9.278 6 + 40000 400.00 70.965 27.921 98.886 7.52 0.143 0.500 0.148 0.045 643.828 300.000 11.339 6 + 50000 500.00 79.656 19.230 98.887 8.86 0.214 0.400 0.164 0.065 722.684 300.000 10.843 6 + 60000 600.00 83.414 15.473 98.887 6.67 0.143 0.750 0.256 0.023 756.770 300.000 8.335 6 + 70000 700.00 62.865 36.023 98.888 8.49 0.143 0.333 0.152 0.026 570.347 300.000 10.468 6 + 80000 800.00 61.451 37.436 98.888 10.10 0.071 0.667 0.167 0.023 557.519 300.000 13.321 6 + 90000 900.00 71.643 27.245 98.888 9.47 0.071 0.667 0.167 0.034 649.981 300.000 12.974 6 + 100000 1000.00 71.682 27.206 98.888 8.42 0.214 0.000 0.152 0.017 650.332 300.000 11.231 6 + 110000 1100.00 73.976 24.909 98.885 6.73 0.000 NaN NaN 0.041 671.150 300.000 10.195 6 + 120000 1200.00 67.365 31.522 98.887 6.54 0.000 1.000 0.212 0.046 611.168 300.000 7.686 6 + 130000 1300.00 65.146 33.741 98.887 7.06 0.000 1.000 0.568 0.038 591.037 300.000 7.794 6 + 140000 1400.00 69.208 29.679 98.887 6.63 0.143 0.667 0.250 0.033 627.888 300.000 7.835 6 + 150000 1500.00 67.752 31.135 98.887 6.61 0.000 1.000 0.273 0.029 614.681 300.000 10.547 6 + 160000 1600.00 67.530 31.357 98.887 8.34 0.000 NaN NaN 0.040 612.665 300.000 12.574 6 + 170000 1700.00 67.156 31.730 98.886 10.23 0.000 NaN NaN 0.051 609.276 300.000 13.332 6 + 180000 1800.00 71.204 27.680 98.885 8.25 0.071 0.500 0.182 0.100 646.002 300.000 10.561 6 + 190000 1900.00 77.737 21.150 98.887 6.38 0.214 0.625 0.307 0.030 705.273 300.000 9.016 6 + 200000 2000.00 60.325 38.562 98.887 6.47 0.071 0.909 0.322 0.062 547.297 300.000 7.108 6 + 210000 2100.00 68.705 30.181 98.886 7.26 0.000 1.000 0.386 0.026 623.326 300.000 7.777 6 + 220000 2200.00 60.065 38.823 98.888 6.14 0.000 1.000 0.182 0.020 544.940 300.000 9.249 6 + 230000 2300.00 64.311 34.575 98.887 6.62 0.000 1.000 0.182 0.048 583.466 300.000 8.390 6 + 240000 2400.00 76.055 22.832 98.887 6.49 0.000 1.000 0.284 0.012 690.013 300.000 7.732 6 + 250000 2500.00 65.371 33.516 98.886 7.28 0.071 0.500 0.273 0.042 593.076 300.000 10.085 6 + 260000 2599.97 69.278 32.484 101.762 5.63 0.143 0.600 0.209 0.042 628.530 300.000 9.010 6 + 270000 2699.97 65.551 36.211 101.762 5.15 0.000 NaN NaN 0.056 594.709 300.000 9.157 6 + 280000 2799.97 83.168 18.593 101.762 7.69 0.000 1.000 0.136 0.054 754.545 300.000 10.504 6 + 290000 2899.97 75.245 26.517 101.762 6.26 0.214 0.250 0.182 0.018 682.666 300.000 9.622 6 + 300000 2999.97 74.043 27.719 101.763 6.66 0.143 0.600 0.300 0.028 671.759 300.000 9.660 6 + 310000 3099.97 78.442 23.321 101.762 5.28 0.143 0.333 0.212 0.010 711.665 300.000 8.508 6 + 320000 3199.97 75.877 25.885 101.763 7.14 0.071 0.800 0.336 0.019 688.399 300.000 7.337 6 + 330000 3299.97 75.829 25.934 101.763 5.77 0.071 0.667 0.152 0.029 687.958 300.000 9.592 6 + 340000 3399.97 68.864 32.898 101.762 7.68 0.071 0.500 0.136 0.032 624.766 300.000 10.657 6 + 350000 3499.97 75.299 26.463 101.762 7.59 0.071 0.500 0.182 0.029 683.150 300.000 11.335 6 + 360000 3599.97 63.968 37.794 101.762 5.96 0.000 NaN NaN 0.038 580.349 300.000 10.662 6 + 370000 3699.97 72.895 28.866 101.762 5.99 0.071 0.000 0.136 0.035 661.342 300.000 10.720 6 + 380000 3799.97 77.432 24.330 101.762 6.39 0.071 0.500 0.159 0.057 702.501 300.000 10.371 6 + 390000 3899.97 76.594 25.169 101.763 5.25 0.071 0.750 0.216 0.037 694.897 300.000 9.550 6 + 400000 3999.97 86.217 15.544 101.761 6.70 0.000 1.000 0.182 0.054 782.202 300.000 10.100 6 + 410000 4099.97 65.055 36.708 101.763 7.60 0.000 1.000 0.136 0.035 590.214 300.000 11.920 6 + 420000 4199.97 69.387 32.376 101.763 7.88 0.071 0.000 0.136 0.034 629.519 300.000 11.553 6 + 430000 4299.97 69.060 32.702 101.762 5.05 0.071 0.667 0.212 0.022 626.548 300.000 9.408 6 + 440000 4399.97 67.038 34.725 101.763 5.18 0.000 1.000 0.561 0.009 608.204 300.000 9.275 6 + 450000 4499.97 67.309 34.453 101.762 6.11 0.000 1.000 0.375 0.034 610.666 300.000 8.940 6 + 460000 4599.97 66.043 35.719 101.762 5.84 0.000 1.000 0.258 0.045 599.175 300.000 9.515 6 + 470000 4699.97 68.976 32.786 101.762 6.50 0.000 1.000 0.212 0.020 625.784 300.000 9.152 6 + 480000 4799.97 77.758 24.002 101.761 7.92 0.143 0.333 0.167 0.045 705.463 300.000 9.474 6 + 490000 4899.97 87.049 14.711 101.761 7.65 0.071 0.667 0.182 0.031 789.758 300.000 10.015 6 + 500000 4999.97 62.993 38.769 101.762 5.08 0.214 0.400 0.218 0.049 571.509 300.000 8.052 6 + 510000 5099.97 80.503 21.258 101.761 5.16 0.143 0.714 0.247 0.020 730.365 300.000 8.075 6 + 520000 5199.97 72.831 28.930 101.761 5.49 0.071 0.833 0.333 0.076 660.760 300.000 7.505 6 + 530000 5299.97 73.926 27.836 101.763 6.17 0.143 0.500 0.330 0.025 670.697 300.000 9.146 6 + 540000 5399.97 79.243 22.519 101.762 5.69 0.000 1.000 0.303 0.036 718.937 300.000 9.812 6 + 550000 5499.97 64.085 37.677 101.762 6.91 0.000 1.000 0.436 0.016 581.412 300.000 7.964 6 + 560000 5599.97 77.544 24.218 101.762 7.26 0.071 0.667 0.197 0.033 703.515 300.000 8.391 6 + 570000 5699.97 60.960 40.803 101.763 10.05 0.000 1.000 0.182 0.030 553.059 300.000 12.875 6 + 580000 5799.97 63.627 38.135 101.762 9.07 0.000 NaN NaN 0.050 577.254 300.000 13.091 6 + 590000 5899.97 80.314 21.447 101.761 7.04 0.000 1.000 0.212 0.046 728.647 300.000 8.283 6 + 600000 5999.97 74.283 27.479 101.762 6.72 0.071 0.857 0.240 0.064 673.930 300.000 7.923 6 + 610000 6099.97 69.100 32.662 101.762 7.60 0.071 0.750 0.182 0.079 626.908 300.000 10.168 6 + 620000 6199.97 67.076 34.686 101.763 6.27 0.143 0.600 0.164 0.052 608.553 300.000 10.254 6 + 630000 6299.97 63.154 38.609 101.763 7.18 0.000 1.000 0.159 0.045 572.966 300.000 11.021 6 + 640000 6399.97 57.417 44.345 101.763 7.86 0.000 1.000 0.136 0.036 520.918 300.000 12.113 6 + 650000 6499.97 72.646 29.116 101.762 6.53 0.071 0.667 0.182 0.026 659.082 300.000 10.600 6 + 660000 6599.97 79.710 22.053 101.763 7.64 0.071 0.750 0.148 0.028 723.169 300.000 10.314 6 + 670000 6699.97 70.370 31.393 101.762 8.18 0.071 0.750 0.170 0.010 638.429 300.000 11.119 6 + 680000 6799.97 73.303 28.459 101.761 8.77 0.071 0.750 0.170 0.051 665.039 300.000 11.642 6 + 690000 6899.97 73.162 28.601 101.762 9.85 0.000 1.000 0.152 0.021 663.760 300.000 12.422 6 + 700000 6999.97 75.986 25.775 101.761 6.21 0.071 0.000 0.136 0.101 689.385 300.000 10.693 6 + 710000 7099.97 72.093 29.668 101.762 5.24 0.143 0.500 0.136 0.075 654.067 300.000 9.050 6 + 720000 7199.97 77.638 24.125 101.763 3.65 0.000 1.000 0.136 0.009 704.369 300.000 8.912 6 + 730000 7299.97 74.542 27.220 101.762 4.19 0.000 1.000 0.439 0.031 676.283 300.000 8.799 6 + 740000 7399.97 73.095 28.667 101.762 7.00 0.000 1.000 0.227 0.031 663.155 300.000 9.554 6 + 750000 7499.97 66.569 35.193 101.762 11.53 0.000 NaN NaN 0.092 603.947 300.000 14.583 6 + 760000 7599.97 57.465 44.298 101.763 9.93 0.071 0.500 0.182 0.040 521.352 300.000 12.995 6 + 770000 7699.97 65.909 35.852 101.762 8.32 0.000 1.000 0.273 0.035 597.962 300.000 12.120 6 + 780000 7799.97 76.372 25.391 101.763 5.57 0.143 0.800 0.245 0.025 692.886 300.000 8.845 6 + 790000 7899.97 80.384 21.378 101.762 10.00 0.000 1.000 0.182 0.043 729.285 300.000 13.369 6 + 800000 7999.97 67.384 34.378 101.762 10.17 0.000 1.000 0.136 0.034 611.343 300.000 13.752 6 + 810000 8099.97 62.276 39.488 101.763 7.01 0.000 NaN NaN 0.013 564.997 300.000 10.669 6 + 820000 8199.97 74.015 27.748 101.763 6.90 0.071 0.833 0.318 0.034 671.502 300.000 9.838 6 + 830000 8299.97 65.599 36.160 101.758 7.19 0.143 0.500 0.193 0.088 595.145 300.000 11.359 6 + 840000 8399.97 71.142 30.618 101.759 6.76 0.143 0.600 0.164 0.055 645.433 300.000 10.294 6 + 850000 8499.97 77.565 24.193 101.758 4.95 0.071 0.800 0.200 0.026 703.705 300.000 9.103 6 + 860000 8599.97 67.921 33.838 101.759 5.46 0.071 0.667 0.167 0.049 616.211 300.000 9.883 6 + 870000 8699.97 67.041 34.718 101.759 5.02 0.071 0.500 0.318 0.027 608.228 300.000 9.014 6 + 880000 8799.97 75.039 26.720 101.759 6.11 0.000 NaN NaN 0.035 680.790 300.000 9.905 6 + 890000 8899.97 67.701 34.057 101.759 5.88 0.143 0.333 0.152 0.031 614.220 300.000 10.394 6 + 900000 8999.97 74.442 27.314 101.756 6.48 0.214 0.500 0.167 0.027 675.375 300.000 8.692 6 + 910000 9099.97 68.156 33.600 101.757 6.45 0.214 0.400 0.155 0.032 618.350 300.000 9.067 6 + 920000 9199.97 100.134 1.621 101.755 7.26 0.143 0.333 0.197 0.060 908.468 300.000 8.397 6 + 930000 9299.97 59.304 42.453 101.757 6.08 0.000 NaN NaN 0.016 538.037 300.000 10.239 6 + 940000 9399.97 92.649 9.107 101.755 5.38 0.214 0.571 0.221 0.022 840.558 300.000 9.805 6 + 950000 9499.97 66.789 34.968 101.757 5.60 0.000 1.000 0.182 0.021 605.943 300.000 9.812 6 + 960000 9599.97 65.373 36.384 101.756 7.88 0.071 0.800 0.200 0.045 593.096 300.000 11.718 6 + 970000 9699.97 72.754 29.002 101.756 9.45 0.071 0.500 0.159 0.027 660.064 300.000 12.703 6 + 980000 9799.97 73.297 28.459 101.756 8.66 0.000 1.000 0.197 0.025 664.988 300.000 11.824 6 + 990000 9899.97 72.561 29.195 101.755 10.14 0.000 1.000 0.136 0.063 658.308 300.000 13.235 6 + 1000000 9999.97 62.391 39.365 101.756 9.76 0.071 0.500 0.136 0.008 566.045 300.000 12.153 6 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat index 9b7b977..99fc5fb 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat @@ -1,101 +1,101 @@ - 0 0.00 37.313 115.074 152.387 12.87 0.000 NaN NaN 4.850 338.523 300.000 15.552 7 - 10000 1000.00 101.829 52.182 154.012 7.20 0.143 0.714 0.227 0.289 923.848 300.000 9.196 7 - 20000 1999.95 114.724 62.851 177.575 4.67 0.071 0.500 0.227 0.539 1040.838 300.000 8.711 7 - 30000 2999.95 118.547 71.357 189.904 9.31 0.000 NaN NaN 0.313 1075.521 300.000 13.118 7 - 40000 3999.95 133.459 68.839 202.298 6.76 0.000 1.000 0.288 0.748 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