X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FDYN_SS%2Fdyn_ss_from_pdb%2Fmchinchio%2Fcheckgrad%2Fsmall.out_GB000;fp=examples%2Funres%2Fnew%2FMD%2FDYN_SS%2Fdyn_ss_from_pdb%2Fmchinchio%2Fcheckgrad%2Fsmall.out_GB000;h=8b8e9b9b0d85fddaef2b7588855fa12036267018;hb=d71184aad2eded5a73627e8bc9296597319c9e59;hp=0000000000000000000000000000000000000000;hpb=b09212e2812655f95553a0f781fe148994a2091c;p=unres.git diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.out_GB000 b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.out_GB000 new file mode 100644 index 0000000..8b8e9b9 --- /dev/null +++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/mchinchio/checkgrad/small.out_GB000 @@ -0,0 +1,718 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : small.inp + Output file : small.out_GB000 + + Sidechain potential file : + /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16- + 10-8k + SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm + Electrostatic potential file : + /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm + Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm + Bending parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm + Rotamer parameter file : + /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm + Threading database : + /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart +-------------------------------------------------------------------------------- + time after openunits 8.216000000174972E-003 + ### LAST MODIFIED 6/23/05 7:29PM by czarek + ++++ Compile info ++++ + Version 2.2 build 2853 + compiled Wed Mar 28 23:45:50 2007 + compiled by mchinchio@matrix + OS name: Linux + OS release: 2.4.20-28.7smp + OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003 + flags: + FC = mpif90 + UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in... + OPT = -O3 -w -pc64 -tpp6 -ip + FFLAGS = -c ${OPT} + FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -... + CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS... + LIBS = -Lxdrf -lxdrf + objectCSA = unres_CSA.o arcos.o cartprint.o cha... + ++++ End of compile info ++++ + ntortyp 3 + +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 +Random seed: -1111333. -1111333 + MPI: node= 0 iseed(4)= 0 0 -16 + -62756 + ran_num 0.920179675082336 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 60.0 + RESCALE_MODE 1 +Library routine used to diagonalize matrices. + +Energy-term weights (unscaled): + +WSCC= 1.000000 (SC-SC) +WSCP= 0.000000 (SC-p) +WELEC= 0.000000 (p-p electr) +WVDWPP= 0.000000 (p-p VDW) +WBOND= 0.000000 (stretching) +WANG= 0.000000 (bending) +WSCLOC= 0.000000 (SC local) +WTOR= 0.000000 (torsional) +WTORD= 0.000000 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.000000 (multi-body 3-rd order) +WCORR4= 0.000000 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WTURN3= 0.000000 (turns, 3rd order) +WTURN4= 0.000000 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) +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= 0.000000 (SC-p) +WELEC= 0.000000 (p-p electr) +WVDWPP= 0.000000 (p-p VDW) +WBOND= 0.000000 (stretching) +WANG= 0.000000 (bending) +WSCLOC= 0.000000 (SC local) +WTOR= 0.000000 (torsional) +WTORD= 0.000000 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.000000 (multi-body 3-rd order) +WCORR4= 0.000000 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WTURN3= 0.000000 (turns, 3rd order) +WTURN4= 0.000000 (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 SS_DEPTH -6.90133843152500 + HT -1.40133843152500 +PDB data will be read from file ss.pdb + 1 10 GLY 18.887 -10.163 -10.608 + 2 9 ALA 18.562 -9.885 -6.834 + 3 9 ALA 16.754 -11.361 -3.915 + 4 9 ALA 16.762 -9.897 -0.433 + 5 1 CYS 15.755 -12.524 2.082 + 6 9 ALA 15.104 -12.916 5.816 + 7 9 ALA 12.233 -15.298 5.159 + 8 9 ALA 12.615 -18.906 4.131 + 9 9 ALA 9.909 -21.356 3.181 + 10 9 ALA 10.743 -20.954 -0.478 + 11 9 ALA 12.566 -23.869 -1.971 + 12 9 ALA 15.810 -21.927 -1.726 + 13 9 ALA 18.582 -20.075 0.198 + 14 1 CYS 19.577 -16.394 -0.296 + 15 9 ALA 22.406 -14.224 1.116 + 16 9 ALA 22.651 -10.366 0.632 + 17 9 ALA 25.991 -8.590 0.178 + 18 10 GLY 26.757 -7.435 -3.316 + Nres: 18 + 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608 + 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608 + 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836 + 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328 + 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487 + 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257 + 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590 + 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861 + 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212 + 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915 + 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616 + 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426 + 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255 + 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508 + 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199 + 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945 + 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306 + 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316 + +Internal coordinates calculated from crystal structure. + Res dvb Theta Phi Dsc_id Dsc Alpha Omega +ALA 2 3.798 0.000 0.000 0.743 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.743 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.743 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.237 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.743 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.743 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.743 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.743 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.743 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.743 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.743 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.743 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.237 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.743 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.743 0.617 138.711 -49.120 +nsup= 18 nstart_sup= 1 +Contact map: + 1 CYS 14 ALA 3 + 2 CYS 14 CYS 5 + ITEL + 1 10 1 + 2 9 1 + 3 9 1 + 4 9 1 + 5 1 1 + 6 9 1 + 7 9 1 + 8 9 1 + 9 9 1 + 10 9 1 + 11 9 1 + 12 9 1 + 13 9 1 + 14 1 1 + 15 9 1 + 16 9 1 + 17 9 1 + ns= 2 iss: 5 14 + nss= 0 ihpb,jhpb: +Boundaries in phi angle sampling: +GLY 1 -180.0 180.0 +ALA 2 -180.0 180.0 +ALA 3 -180.0 180.0 +ALA 4 -180.0 180.0 +CYS 5 -180.0 180.0 +ALA 6 -180.0 180.0 +ALA 7 -180.0 180.0 +ALA 8 -180.0 180.0 +ALA 9 -180.0 180.0 +ALA 10 -180.0 180.0 +ALA 11 -180.0 180.0 +ALA 12 -180.0 180.0 +ALA 13 -180.0 180.0 +CYS 14 -180.0 180.0 +ALA 15 -180.0 180.0 +ALA 16 -180.0 180.0 +ALA 17 -180.0 180.0 +GLY 18 -180.0 180.0 + NZ_START= 1 NZ_END= 18 + IZ_SC= 0 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 0.000 0.000 + +The chain contains 2 disulfide-bridging cysteines. + 5 14 + Running with dynamic disulfide-bond formation +Checking energy gradient calculation. + +******************************************************************************** + + + + alpha-carbon coordinates centroid coordinates + X Y Z X Y Z +GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000 +ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200 +ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000 +CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500 +ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500 +ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800 +ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900 +ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000 +ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300 +ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200 +ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200 +ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300 +CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000 +ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700 +ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300 +ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400 +GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200 + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 NaN 180.000 + SSBOND_E_FORM 0.00 300.0 5 14 + SSBOND_FORM 0.00 300.0 5 14 + +Virtual-chain energies: + +EVDW= -3.549037E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p) +EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p) +EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW) +ESTR= 1.857136E+01 WEIGHT= 0.000000D+00 (stretching) +EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending) +ESC= 5.355337E+01 WEIGHT= 0.000000D+00 (SC local) +ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional) +ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local) +ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order) +ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= -5.500000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= -3.549037E+01 (total) + +Geometry of the virtual chain. + Res d Theta Phi Dsc Alpha Omega +GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 +ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 +ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 +ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 +CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 +ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 +ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 +ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 +ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 +ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 +ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 +ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 +ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 +CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 +ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 +ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 +ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 +GLY 18 3.759 115.636 105.386 0.000 NaN 180.000 + Analytical (upper) and numerical (lower) gradient of theta + + 3 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436 + -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + + 4 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329 + 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + + 5 -0.07544 -0.23387 0.09850 0.02650 0.17696 0.19546 + -0.07544 -0.23387 0.09850 0.02650 0.17697 0.19546 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + + 6 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636 + 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636 + 0.99997 1.00000 1.00000 1.00001 1.00000 1.00000 + + 7 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988 + -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + + 8 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565 + 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 + + 9 -0.26294 -0.01981 -0.02816 0.18343 -0.18730 -0.03947 + -0.26294 -0.01981 -0.02816 0.18344 -0.18730 -0.03947 + 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001 + + 10 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251 + 0.06172 0.03108 -0.25595 -0.19107 -0.17258 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