Adam Kazimierz Sieradzan [Mon, 2 Sep 2013 12:21:17 +0000 (08:21 -0400)]
Zmiany w pliku sccor_am1_pawel.dat
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 19:08:38 +0000 (15:08 -0400)]
1)Clean-up 2)making similar src_MD and its multichain version 3)
correction of potentials and bugfix in ../PARAM/pot_theta_G631_DIL.parm
4) introduction of theta_pdb and rotam_pdb in multichain
Dawid Jagiela [Sat, 31 Aug 2013 18:35:42 +0000 (20:35 +0200)]
Merge branch 'devel' of mmka:unres into devel
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 12:58:46 +0000 (08:58 -0400)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 12:41:51 +0000 (08:41 -0400)]
Merge mmka.chem.univ.gda.pl:unres into adasko
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 12:22:46 +0000 (08:22 -0400)]
Clean-up in parmread for src-MD and src-MD-M
pre-preparation for removal of src-MD and leaving out only the
multichain version
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 09:32:31 +0000 (05:32 -0400)]
wylaczenie diagnostyki
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 09:28:36 +0000 (05:28 -0400)]
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 09:27:48 +0000 (05:27 -0400)]
zmiany w prereleasie drobne
Dawid Jagiela [Fri, 23 Aug 2013 12:11:37 +0000 (14:11 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Fri, 23 Aug 2013 09:58:30 +0000 (11:58 +0200)]
Fix to use native system xdr headers
Signed-off-by: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Adam Sieradzan [Mon, 12 Aug 2013 20:32:43 +0000 (22:32 +0200)]
new tosrional double torsional and valence
Adam Sieradzan [Mon, 12 Aug 2013 20:32:43 +0000 (22:32 +0200)]
new tosrional double torsional and valence
Adam Sieradzan [Mon, 12 Aug 2013 20:28:23 +0000 (22:28 +0200)]
changes for DIMENSION for smaller size MEMory
Adam Sieradzan [Thu, 8 Aug 2013 00:16:23 +0000 (02:16 +0200)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Cezary Czaplewski [Wed, 7 Aug 2013 21:54:08 +0000 (23:54 +0200)]
decrease of Max_Parm to 32 necessary for 4GB machine
Adam Sieradzan [Wed, 7 Aug 2013 16:05:10 +0000 (18:05 +0200)]
merge...
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Conflicts:
source/wham/src/energy_p_new.F
Adam Sieradzan [Wed, 7 Aug 2013 16:03:22 +0000 (18:03 +0200)]
usuniecie diagnostyki
Cezary Czaplewski [Mon, 5 Aug 2013 07:09:27 +0000 (09:09 +0200)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Cezary Czaplewski [Mon, 5 Aug 2013 07:07:47 +0000 (09:07 +0200)]
only new xdrf2pdb binary
Dawid Jagiela [Thu, 25 Jul 2013 08:53:59 +0000 (10:53 +0200)]
test name changed for unres MD DFA version
Dawid Jagiela [Thu, 25 Jul 2013 08:53:59 +0000 (10:53 +0200)]
test name changed for unres MD DFA version
Dawid Jagiela [Thu, 25 Jul 2013 08:35:26 +0000 (10:35 +0200)]
Merge branch 'prerelease-3.2.1' into devel
Dawid Jagiela [Thu, 25 Jul 2013 08:35:26 +0000 (10:35 +0200)]
Merge branch 'prerelease-3.2.1' into devel
Dawid Jagiela [Thu, 25 Jul 2013 08:14:18 +0000 (10:14 +0200)]
fixed WHAM for gfortran: src/energy_p_new.F
Dawid Jagiela [Thu, 25 Jul 2013 08:14:18 +0000 (10:14 +0200)]
fixed WHAM for gfortran: src/energy_p_new.F
Adam Sieradzan [Tue, 16 Jul 2013 19:01:25 +0000 (21:01 +0200)]
NIE PEWNE ZMIANY ZWERYFIKUJ!!
Adam Kazimierz Sieradzan [Fri, 28 Jun 2013 18:12:54 +0000 (14:12 -0400)]
Just few comments added to WHAM to clarify
Adam Kazimierz Sieradzan [Fri, 28 Jun 2013 18:12:54 +0000 (14:12 -0400)]
Just few comments added to WHAM to clarify
Adam Kazimierz Sieradzan [Fri, 28 Jun 2013 01:00:10 +0000 (21:00 -0400)]
Bugfix for SS wham and introduction SS to cluster analysis
Adam Kazimierz Sieradzan [Fri, 28 Jun 2013 01:00:10 +0000 (21:00 -0400)]
Bugfix for SS wham and introduction SS to cluster analysis
Adam Kazimierz Sieradzan [Tue, 25 Jun 2013 23:37:52 +0000 (19:37 -0400)]
Dodanie dynamic disulfide to WHAM
Adam Kazimierz Sieradzan [Tue, 25 Jun 2013 23:37:52 +0000 (19:37 -0400)]
Dodanie dynamic disulfide to WHAM
Cezary Czaplewski [Tue, 7 May 2013 13:39:45 +0000 (15:39 +0200)]
some corrections in xdrf2pdb-m for dyn_ss
Cezary Czaplewski [Tue, 7 May 2013 13:39:45 +0000 (15:39 +0200)]
some corrections in xdrf2pdb-m for dyn_ss
Cezary Czaplewski [Tue, 30 Apr 2013 07:10:32 +0000 (09:10 +0200)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Cezary Czaplewski [Tue, 30 Apr 2013 07:10:32 +0000 (09:10 +0200)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Cezary Czaplewski [Tue, 30 Apr 2013 07:08:54 +0000 (09:08 +0200)]
testing ssbond in cx
Cezary Czaplewski [Tue, 30 Apr 2013 07:08:54 +0000 (09:08 +0200)]
testing ssbond in cx
Dawid Jagiela [Thu, 18 Apr 2013 14:44:24 +0000 (16:44 +0200)]
restructured examples
Dawid Jagiela [Thu, 18 Apr 2013 14:44:24 +0000 (16:44 +0200)]
restructured examples
Dawid Jagiela [Mon, 15 Apr 2013 11:38:26 +0000 (13:38 +0200)]
changed SCCORPAR to shelly potentials in GAB & 12LY ff - UNRESInpGen.py
Dawid Jagiela [Mon, 15 Apr 2013 11:38:26 +0000 (13:38 +0200)]
changed SCCORPAR to shelly potentials in GAB & 12LY ff - UNRESInpGen.py
Dawid Jagiela [Fri, 12 Apr 2013 10:47:11 +0000 (12:47 +0200)]
added default preprocessor flags for unknown compilers
Dawid Jagiela [Fri, 12 Apr 2013 10:47:11 +0000 (12:47 +0200)]
added default preprocessor flags for unknown compilers
Dawid Jagiela [Thu, 11 Apr 2013 11:17:48 +0000 (13:17 +0200)]
added REMD/MREMD input generation in UNRESInpGen.py
Dawid Jagiela [Thu, 11 Apr 2013 11:17:48 +0000 (13:17 +0200)]
added REMD/MREMD input generation in UNRESInpGen.py
Cezary Czaplewski [Mon, 8 Apr 2013 13:01:54 +0000 (09:01 -0400)]
correct writing of dyn_ss for cx and x
Cezary Czaplewski [Mon, 8 Apr 2013 13:01:54 +0000 (09:01 -0400)]
correct writing of dyn_ss for cx and x
Dawid Jagiela [Thu, 7 Mar 2013 12:10:51 +0000 (13:10 +0100)]
added OVERLAP and NOSEARCHSC options in UNRESInpGen.py
Dawid Jagiela [Thu, 7 Mar 2013 12:10:51 +0000 (13:10 +0100)]
added OVERLAP and NOSEARCHSC options in UNRESInpGen.py
Dawid Jagiela [Wed, 6 Mar 2013 15:26:08 +0000 (16:26 +0100)]
Added minimazation support to UNRESInpGen.py
Dawid Jagiela [Wed, 6 Mar 2013 15:26:08 +0000 (16:26 +0100)]
Added minimazation support to UNRESInpGen.py
Dawid Jagiela [Tue, 5 Mar 2013 11:32:20 +0000 (12:32 +0100)]
added glicyne support in show_UNRES.py
Dawid Jagiela [Tue, 5 Mar 2013 11:32:20 +0000 (12:32 +0100)]
added glicyne support in show_UNRES.py
Dawid Jagiela [Thu, 28 Feb 2013 12:36:00 +0000 (13:36 +0100)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 28 Feb 2013 12:36:00 +0000 (13:36 +0100)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 28 Feb 2013 12:31:57 +0000 (13:31 +0100)]
fixed ray-tracing bug and size of ellipoids in show_UNRES.py
Dawid Jagiela [Thu, 28 Feb 2013 12:31:57 +0000 (13:31 +0100)]
fixed ray-tracing bug and size of ellipoids in show_UNRES.py
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 02:26:17 +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
projects / unres.git / log