Cezary Czaplewski [Tue, 19 Feb 2013 02:26:17 +0000 (03:26 +0100)]
cleaning of gfortran warnings in src_MD_DFA
Cezary Czaplewski [Tue, 19 Feb 2013 02:17:08 +0000 (03:17 +0100)]
cleaning of gfortran warnings
Cezary Czaplewski [Tue, 19 Feb 2013 02:17:08 +0000 (03:17 +0100)]
cleaning of gfortran warnings
Cezary Czaplewski [Tue, 19 Feb 2013 02:06:11 +0000 (03:06 +0100)]
copy DFA cleaning of types from CSA to MD
Cezary Czaplewski [Tue, 19 Feb 2013 02:06:11 +0000 (03:06 +0100)]
copy DFA cleaning of types from CSA to MD
Cezary Czaplewski [Tue, 19 Feb 2013 01:41:54 +0000 (02:41 +0100)]
repairs error in merge
Cezary Czaplewski [Tue, 19 Feb 2013 01:41:54 +0000 (02:41 +0100)]
repairs error in merge
Cezary Czaplewski [Tue, 19 Feb 2013 00:50:42 +0000 (01:50 +0100)]
Merge branch 'prerelease-3.2.1' into devel
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
bin/unres/MD/unres_gfortran_single_GAB.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
bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
source/unres/src_CSA/Makefile
source/unres/src_CSA_DiL/refsys.f
source/unres/src_MD-M/Makefile
source/unres/src_MD/parmread.F
source/unres/src_MD_DFA/COMMON.REFSYS
Cezary Czaplewski [Tue, 19 Feb 2013 00:50:42 +0000 (01:50 +0100)]
Merge branch 'prerelease-3.2.1' into devel
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
bin/unres/MD/unres_gfortran_single_GAB.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
bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
source/unres/src_CSA/Makefile
source/unres/src_CSA_DiL/refsys.f
source/unres/src_MD-M/Makefile
source/unres/src_MD/parmread.F
source/unres/src_MD_DFA/COMMON.REFSYS
Cezary Czaplewski [Tue, 19 Feb 2013 00:06:47 +0000 (01:06 +0100)]
dyn_ss and other finegrain printout cleaning
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 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 07:47:34 +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
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 07:10:29 +0000 (02:10 -0500)]
Added refsys.f to src_CSA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:54:00 +0000 (23:54 -0500)]
Added refsys,f
Adam Liwo [Mon, 18 Feb 2013 04:54:00 +0000 (23:54 -0500)]
Added refsys,f
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 04:49:11 +0000 (23:49 -0500)]
refsys deleted from readpdb.F in srd_CSA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:47:02 +0000 (23:47 -0500)]
refsys separated from readpdb in src_CDA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:47:02 +0000 (23:47 -0500)]
refsys separated from readpdb in src_CDA_DiL
Adam Liwo [Mon, 18 Feb 2013 04:41:27 +0000 (23:41 -0500)]
Added refsysy to Cmakelists
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
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
Cezary Czaplewski [Mon, 18 Feb 2013 00:23:23 +0000 (01:23 +0100)]
compilation only
Adam Liwo [Sun, 17 Feb 2013 04:41:34 +0000 (23:41 -0500)]
Fixed addition of dummy residues for input UNRES pdb files
Fixed arcos.f
Adam Liwo [Sun, 17 Feb 2013 04:41:34 +0000 (23:41 -0500)]
Fixed addition of dummy residues for input UNRES pdb files
Fixed arcos.f
Adam Liwo [Sun, 17 Feb 2013 04:25:47 +0000 (23:25 -0500)]
added files deleted by merge with devel
Adam Liwo [Sun, 17 Feb 2013 04:25:47 +0000 (23:25 -0500)]
added files deleted by merge with devel
Adam Liwo [Sun, 17 Feb 2013 04:24:40 +0000 (23:24 -0500)]
added files deleted by merge with devel
Adam Liwo [Sun, 17 Feb 2013 04:24:40 +0000 (23:24 -0500)]
added files deleted by merge with devel
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
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
Adam Liwo [Sun, 17 Feb 2013 03:45:06 +0000 (22:45 -0500)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Sun, 17 Feb 2013 03:45:06 +0000 (22:45 -0500)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
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)
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)
Cezary Czaplewski [Sun, 17 Feb 2013 02:06:59 +0000 (03:06 +0100)]
dyn_ss writing pdb and ihpb cleaning
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 13:44:13 +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 13:38:19 +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 13:20:06 +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 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 12:05:44 +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 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 11:20:46 +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 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 06:34:33 +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 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 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 03:56:34 +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 [Sat, 16 Feb 2013 03:16:00 +0000 (04:16 +0100)]
common reorder to avoid padding in gfortran
Cezary Czaplewski [Sat, 16 Feb 2013 01:31:51 +0000 (02:31 +0100)]
small changes to compile in gfortran
Cezary Czaplewski [Sat, 16 Feb 2013 01:31:51 +0000 (02:31 +0100)]
small changes to compile 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 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 [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 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 [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 [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, 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
Cezary Czaplewski [Thu, 14 Feb 2013 23:48:05 +0000 (00:48 +0100)]
compilation only
Dawid Jagiela [Sun, 10 Feb 2013 23:44:52 +0000 (00:44 +0100)]
added UNRES visualization plugin for PyMOL
Dawid Jagiela [Sun, 10 Feb 2013 23:44:52 +0000 (00:44 +0100)]
added UNRES visualization plugin for PyMOL
Bartlomiej Zaborowski [Thu, 7 Feb 2013 12:37:21 +0000 (13:37 +0100)]
kosmetyczne zmiany do MD_DFA
Bartlomiej Zaborowski [Thu, 7 Feb 2013 12:37:21 +0000 (13:37 +0100)]
kosmetyczne zmiany do MD_DFA
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:59:31 +0000 (15:59 +0100)]
Merge branch 'devel' of mmka:unres into devel
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:59:31 +0000 (15:59 +0100)]
Merge branch 'devel' of mmka:unres into devel
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:57:48 +0000 (15:57 +0100)]
Files to working MD_DFA
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:57:48 +0000 (15:57 +0100)]
Files to working MD_DFA
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:56:43 +0000 (15:56 +0100)]
Working MD_DFA
Bartlomiej Zaborowski [Wed, 6 Feb 2013 14:56:43 +0000 (15:56 +0100)]
Working MD_DFA
Dawid Jagiela [Wed, 6 Feb 2013 13:56:22 +0000 (14:56 +0100)]
added pymol/UNRESInpGen.py - generates inputs for MD
Dawid Jagiela [Wed, 6 Feb 2013 13:56:22 +0000 (14:56 +0100)]
added pymol/UNRESInpGen.py - generates inputs for MD
Dawid Jagiela [Thu, 10 Jan 2013 10:25:21 +0000 (11:25 +0100)]
fixed missing closing bracket
projects / unres.git / log