Cezary Czaplewski [Tue, 19 Feb 2013 00:06:47 +0000 (01:06 +0100)]
dyn_ss and other finegrain printout cleaning
Cezary Czaplewski [Mon, 18 Feb 2013 12:52:01 +0000 (13:52 +0100)]
dynamic dissulfides with finegrain parallelization cont.
Cezary Czaplewski [Mon, 18 Feb 2013 07:47:34 +0000 (08:47 +0100)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Cezary Czaplewski [Mon, 18 Feb 2013 07:46:11 +0000 (08:46 +0100)]
dynamic dissulfides with finegrain parallelization
Adam Liwo [Mon, 18 Feb 2013 07:10:29 +0000 (02:10 -0500)]
Added refsys.f to src_CSA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:49:11 +0000 (23:49 -0500)]
refsys deleted from readpdb.F in srd_CSA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:41:27 +0000 (23:41 -0500)]
Added refsysy to Cmakelists
Adam Liwo [Thu, 8 Nov 2012 13:58:32 +0000 (08:58 -0500)]
8/11/12 by Adam: fixed disulfide bridge problems
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
bin/unres/MD/unres_ifort_MPICH_GAB.exe
bin/unres/MD/unres_ifort_single_GAB.exe
source/unres/src_MD/parmread.F
Cezary Czaplewski [Mon, 18 Feb 2013 00:23:23 +0000 (01:23 +0100)]
compilation only
Adam Liwo [Sun, 17 Feb 2013 03:34:55 +0000 (22:34 -0500)]
Fixed the addition of dummy chain ends to structures read from UNRES PDB files
Fixed the bug in arcos.f (returned alpha=0 for cos(alpha)<=-1)
Conflicts:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
source/unres/src_MD-M/Makefile
Cezary Czaplewski [Sun, 17 Feb 2013 02:06:59 +0000 (03:06 +0100)]
dyn_ss writing pdb and ihpb cleaning
Cezary Czaplewski [Sat, 16 Feb 2013 13:44:13 +0000 (14:44 +0100)]
more type cleaning in DFA
Cezary Czaplewski [Sat, 16 Feb 2013 13:38:19 +0000 (14:38 +0100)]
type declaration in COMMON.DFA
Cezary Czaplewski [Sat, 16 Feb 2013 13:20:06 +0000 (14:20 +0100)]
no type declaration in common
Cezary Czaplewski [Sat, 16 Feb 2013 13:09:23 +0000 (14:09 +0100)]
no type declaration in common
Cezary Czaplewski [Sat, 16 Feb 2013 12:05:44 +0000 (13:05 +0100)]
common sccor rename to avoid conflict with torsion
Cezary Czaplewski [Sat, 16 Feb 2013 12:01:38 +0000 (13:01 +0100)]
classical Makefile cleaning
Cezary Czaplewski [Sat, 16 Feb 2013 11:20:46 +0000 (12:20 +0100)]
rename common sccorin src_CSA
Cezary Czaplewski [Sat, 16 Feb 2013 11:05:56 +0000 (12:05 +0100)]
src_MD-M compiles with old Makefile and common sccor rename
Cezary Czaplewski [Sat, 16 Feb 2013 06:34:33 +0000 (07:34 +0100)]
common name correction
Cezary Czaplewski [Sat, 16 Feb 2013 06:10:05 +0000 (07:10 +0100)]
prng and not prng_32 for gfortran
Cezary Czaplewski [Sat, 16 Feb 2013 05:31:17 +0000 (06:31 +0100)]
prng and not prng_32 for f95
Cezary Czaplewski [Sat, 16 Feb 2013 03:56:34 +0000 (04:56 +0100)]
new SCCORPAR for ctest
Cezary Czaplewski [Sat, 16 Feb 2013 03:16:00 +0000 (04:16 +0100)]
common reorder to avoid padding in gfortran
Cezary Czaplewski [Fri, 15 Feb 2013 09:16:51 +0000 (10:16 +0100)]
dynamic disulfides are working again in md
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
examples/unres/new/MD/DYN_SS/dyn_ss/small.inp
examples/unres/new/MD/DYN_SS/dyn_ss/unres_eval.csh
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.out_GB000
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_000.rst
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_GB000.stat
examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small_MD000.pdb
examples/unres/new/MD/DYN_SS/no_ss/small.inp
examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
examples/unres/new/MD/DYN_SS/no_ss/small_GB000.stat
source/unres/src_MD/cinfo.f
source/unres/src_MD/energy_p_new_barrier.F
Cezary Czaplewski [Fri, 15 Feb 2013 00:50:59 +0000 (01:50 +0100)]
adding ename to statout with PRINT_COMPON
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
examples/unres/new/MD/DYN_SS/no_ss/small.out_GB000
examples/unres/new/MD/DYN_SS/ss/small.inp
examples/unres/new/MD/DYN_SS/ss/small.out_GB000
examples/unres/new/MD/DYN_SS/ss/small_GB000.stat
source/unres/src_MD/cinfo.f
Cezary Czaplewski [Mon, 24 Sep 2012 12:02:06 +0000 (14:02 +0200)]
MULTCONF is working now
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
Cezary Czaplewski [Mon, 24 Sep 2012 08:56:04 +0000 (10:56 +0200)]
error message when reading SCCOR corrected
Conflicts:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe
Cezary Czaplewski [Fri, 21 Sep 2012 08:41:32 +0000 (10:41 +0200)]
ss_dyn compiles with make and with cmake
Cezary Czaplewski [Thu, 20 Sep 2012 08:33:37 +0000 (10:33 +0200)]
dynamic SS from old Maurizio's code
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
Cezary Czaplewski [Thu, 14 Feb 2013 23:48:05 +0000 (00:48 +0100)]
compilation only
Dawid Jagiela [Thu, 10 Jan 2013 10:25:21 +0000 (11:25 +0100)]
fixed missing closing bracket
Dawid Jagiela [Thu, 10 Jan 2013 10:21:22 +0000 (11:21 +0100)]
WHAM -DISNAN fix
Dawid Jagiela [Thu, 10 Jan 2013 09:56:24 +0000 (10:56 +0100)]
added UNRES_MD_FF setting for WHAM in (wham & cluster/wham)
Dawid Jagiela [Wed, 19 Dec 2012 14:13:37 +0000 (15:13 +0100)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Dawid Jagiela [Wed, 19 Dec 2012 13:01:49 +0000 (14:01 +0100)]
poprawki w COMMONAch
Pawel Krupa [Tue, 4 Dec 2012 08:06:08 +0000 (03:06 -0500)]
New examples based on current version of UNRES.
Dawid Jagiela [Fri, 23 Nov 2012 19:55:39 +0000 (20:55 +0100)]
gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 14:03:30 +0000 (15:03 +0100)]
gfortran foxes in src_CSA/energy_p_new_barrier.F, src_CSA_DiL/energy_p_new_barrier.F, src_MD-M/local_move.f
Dawid Jagiela [Fri, 23 Nov 2012 11:58:02 +0000 (12:58 +0100)]
fixed typos in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:52:43 +0000 (12:52 +0100)]
gfortran fixes in src_CSA for initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:42:31 +0000 (12:42 +0100)]
gfortran fixes for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:55:41 +0000 (11:55 +0100)]
fix 80 column in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 10:47:57 +0000 (11:47 +0100)]
gfortran fixes in initialize_p.F for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:38:42 +0000 (11:38 +0100)]
alignment fixes in COMMON.CHAIN for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:30:00 +0000 (11:30 +0100)]
gfortran fixes in initialize_p.F for MPI
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Wed, 7 Nov 2012 14:05:22 +0000 (15:05 +0100)]
force legacy standard for gfortran
Dawid Jagiela [Wed, 7 Nov 2012 13:36:53 +0000 (14:36 +0100)]
gfortran legacy standard enforcement
Dawid Jagiela [Mon, 5 Nov 2012 10:23:01 +0000 (11:23 +0100)]
alignment fix in src_MD COMMON.SCCOR
Dawid Jagiela [Mon, 5 Nov 2012 10:07:57 +0000 (11:07 +0100)]
alignment fixes in src_MD COMMONs
Dawid Jagiela [Wed, 31 Oct 2012 16:00:25 +0000 (17:00 +0100)]
fix tcpu function in cluster/wham for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 15:03:18 +0000 (16:03 +0100)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Wed, 31 Oct 2012 15:00:55 +0000 (16:00 +0100)]
tcpu function fix for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 14:39:34 +0000 (10:39 -0400)]
CMake makro cinfo.f fix
Dawid Jagiela [Wed, 31 Oct 2012 13:34:34 +0000 (09:34 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Tue, 30 Oct 2012 22:33:30 +0000 (23:33 +0100)]
CMake unres/src_MIN missing sources fix
Pawel Krupa [Wed, 24 Oct 2012 06:23:20 +0000 (08:23 +0200)]
New microcanonical examples.
Adam Kazimierz Sieradzan [Wed, 17 Oct 2012 09:39:26 +0000 (05:39 -0400)]
Poprawka w Cmakelist
Adam Liwo [Wed, 17 Oct 2012 05:36:46 +0000 (01:36 -0400)]
10/17/2012 by Adam: Implemented sideadd correction in Bartek's DiL source (readrtns_CSA.F and readpdb.F)
Adam Liwo [Wed, 17 Oct 2012 05:05:58 +0000 (01:05 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Wed, 17 Oct 2012 04:52:06 +0000 (00:52 -0400)]
Merge branch 'adam' into devel
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
Adam Liwo [Wed, 17 Oct 2012 04:33:56 +0000 (00:33 -0400)]
Commit 10/17/12 Adam
Dawid Jagiela [Sun, 7 Oct 2012 16:32:13 +0000 (18:32 +0200)]
removed CMake cache files from source - breaks CDash build & testing
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:27:48 +0000 (09:27 +0200)]
CMakeFiles
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:19:32 +0000 (09:19 +0200)]
Small changes in source src_CSA_DiL. Compilation works now
Bartlomiej Zaborowski [Wed, 3 Oct 2012 15:47:14 +0000 (17:47 +0200)]
Fixed Cmake variable
Bartlomiej Zaborowski [Wed, 3 Oct 2012 14:06:54 +0000 (16:06 +0200)]
1. Fixed merge conflicts
2. Fixed CMake files
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:57:22 +0000 (17:57 +0200)]
Merge branch 'bartek' into devel
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:51:07 +0000 (17:51 +0200)]
Merge branch 'bartek2' into bartek
Conflicts:
source/unres/src_CSA_DiL/energy_p_new_barrier.F
source/unres/src_CSA_DiL/parmread.F
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:44:12 +0000 (17:44 +0200)]
zmiana do DiL
Bartlomiej Zaborowski [Tue, 2 Oct 2012 14:02:44 +0000 (16:02 +0200)]
Rozgrzebany DIL
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Tue, 2 Oct 2012 12:07:24 +0000 (14:07 +0200)]
D i L aminokwasy dzialajace dla src_CSA
Adam Liwo [Mon, 1 Oct 2012 08:37:49 +0000 (04:37 -0400)]
Commit 10/1/12
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Wed, 26 Sep 2012 15:29:14 +0000 (17:29 +0200)]
"DiL zmiana w param read i tuz przed testami"
Bartlomiej Zaborowski [Wed, 26 Sep 2012 13:43:23 +0000 (15:43 +0200)]
"Przygotowanie CSA do D i L aminokwasow"
Pawel Krupa [Wed, 26 Sep 2012 09:48:27 +0000 (11:48 +0200)]
New microcanonical examples.
Adam Liwo [Thu, 20 Sep 2012 12:55:41 +0000 (08:55 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
Adam Liwo [Thu, 20 Sep 2012 12:50:23 +0000 (08:50 -0400)]
Update
Adam Liwo [Thu, 20 Sep 2012 12:37:45 +0000 (08:37 -0400)]
Sept 20/2012 by Adam: commit changes mostly in the MINIM version
Dawid Jagieła [Thu, 20 Sep 2012 12:16:33 +0000 (14:16 +0200)]
deleted: test.txt
Dawid Jagiela [Thu, 20 Sep 2012 09:41:43 +0000 (11:41 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 20 Sep 2012 09:41:01 +0000 (11:41 +0200)]
fix broken gitweb
Cezary Czaplewski [Thu, 20 Sep 2012 07:28:38 +0000 (09:28 +0200)]
Merge branch 'master' of mmka:unres into devel
Pawel Krupa [Fri, 24 Aug 2012 09:11:06 +0000 (11:11 +0200)]
Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
Dawid Jagiela [Mon, 20 Aug 2012 10:56:05 +0000 (12:56 +0200)]
added CMake build file for source/maxlik/src_CSA/
Dawid Jagiela [Mon, 20 Aug 2012 08:39:57 +0000 (10:39 +0200)]
1. cmake cinfo.f generation for all sources 2. deleted old cinfo.f
Bartlomiej Zaborowski [Wed, 8 Aug 2012 12:11:06 +0000 (14:11 +0200)]
Maximum likelihood parameters optimization program for CSA added without examples.
Bartlomiej Zaborowski [Wed, 8 Aug 2012 11:22:22 +0000 (13:22 +0200)]
New examples for GAB force fields (restrained, unrestrained, CLUSTER,
energy minimization, energy reminimization, local CSA)
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:25:53 +0000 (12:25 +0200)]
CASP3 force field deleted. Fixed merge conflicts.
Merge branch 'devel' of mmka:unres into devel
Conflicts:
.gitignore
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
source/unres/src_CSA/Makefile
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:07:04 +0000 (12:07 +0200)]
Old force fields removed, new ones (GAB, E0LL2Y) added.
Adam Kazimierz Sieradzan [Tue, 31 Jul 2012 11:12:37 +0000 (07:12 -0400)]
poprawka clustrowania z potencjalami wsccor (zle czytanie wagi)
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:07:50 +0000 (02:07 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:06:57 +0000 (02:06 -0400)]
poprawka w cluster dla potencjalow shelleya
Dawid Jagiela [Thu, 19 Jul 2012 23:49:02 +0000 (01:49 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 19 Jul 2012 23:47:47 +0000 (01:47 +0200)]
cinfo.f generation and macro for unres MD
Adam Liwo [Wed, 18 Jul 2012 10:34:03 +0000 (06:34 -0400)]
Merge branch 'devel' into adam
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
source/cluster/wham/src/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Liwo [Wed, 18 Jul 2012 10:31:10 +0000 (06:31 -0400)]
cinfo
projects / unres.git / log