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
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 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 [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 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
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.
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 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 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 11:58:02 +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 11:52:43 +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 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 10:55:41 +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 10:47:57 +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 10:38:42 +0000 (11:38 +0100)]
alignment fixes in COMMON.CHAIN 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 10:38:42 +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 10:30:00 +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 [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
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 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 [Wed, 7 Nov 2012 13:36:53 +0000 (14:36 +0100)]
gfortran legacy standard enforcement
Adam Liwo [Thu, 8 Nov 2012 14:15:36 +0000 (09:15 -0500)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Thu, 8 Nov 2012 14:15:36 +0000 (09:15 -0500)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Thu, 8 Nov 2012 13:58:32 +0000 (08:58 -0500)]
8/11/12 by Adam: fixed disulfide bridge problems
Adam Liwo [Thu, 8 Nov 2012 13:58:32 +0000 (08:58 -0500)]
8/11/12 by Adam: fixed disulfide bridge problems
Dawid Jagiela [Wed, 7 Nov 2012 14:05:22 +0000 (15:05 +0100)]
force legacy standard for gfortran
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 [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 10:23:01 +0000 (11:23 +0100)]
alignment fix in src_MD COMMON.SCCOR
projects / unres.git / log