Adam Sieradzan [Tue, 26 May 2015 11:43:17 +0000 (13:43 +0200)]
energy_dec to logical
Dawid Jagiela [Tue, 26 May 2015 02:35:42 +0000 (04:35 +0200)]
removed obsolite code in ssMD.F files
Adam Sieradzan [Tue, 26 May 2015 01:16:29 +0000 (03:16 +0200)]
Introduction of dyn_ss and triss to cluster
Adam Sieradzan [Mon, 25 May 2015 12:20:55 +0000 (14:20 +0200)]
hidden part of debug
Adam Sieradzan [Mon, 25 May 2015 11:25:59 +0000 (13:25 +0200)]
nss*ebr removed
Adam Sieradzan [Mon, 25 May 2015 11:07:23 +0000 (13:07 +0200)]
cxread debug 7
Adam Sieradzan [Mon, 25 May 2015 10:43:12 +0000 (12:43 +0200)]
debug part 6
Adam Sieradzan [Mon, 25 May 2015 10:35:17 +0000 (12:35 +0200)]
Debug 5
Adam Sieradzan [Mon, 25 May 2015 10:26:13 +0000 (12:26 +0200)]
another DEBUG
Adam Sieradzan [Mon, 25 May 2015 10:12:24 +0000 (12:12 +0200)]
dubug dss part 3
Adam Sieradzan [Mon, 25 May 2015 09:53:19 +0000 (11:53 +0200)]
diffrent name for evdw
Adam Sieradzan [Mon, 25 May 2015 09:42:36 +0000 (11:42 +0200)]
TRISS debug
Adam Sieradzan [Mon, 25 May 2015 09:27:00 +0000 (11:27 +0200)]
Warnig Debug ON
Adam Sieradzan [Sun, 24 May 2015 12:46:48 +0000 (14:46 +0200)]
Corrected WHAM and UNRES reading in SS dyn...
Adam Sieradzan [Sat, 23 May 2015 10:52:08 +0000 (12:52 +0200)]
Introduction of working dyn_ss and triss. Problems were due to different input format style
Adam Sieradzan [Sat, 23 May 2015 10:00:56 +0000 (12:00 +0200)]
Correction in readrtns
Adam Sieradzan [Sat, 23 May 2015 09:56:20 +0000 (11:56 +0200)]
Change in line of dyn_ss
Adam Sieradzan [Fri, 22 May 2015 21:25:20 +0000 (23:25 +0200)]
Merge branch 'devel' of mmka:unres into devel
Adam Sieradzan [Fri, 22 May 2015 21:24:45 +0000 (23:24 +0200)]
Adding dyn_ss and triss potentials to src-M wham
Pawel Krupa [Fri, 22 May 2015 12:36:39 +0000 (14:36 +0200)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Pawel Krupa [Fri, 22 May 2015 12:33:20 +0000 (14:33 +0200)]
Fixed bug in reading trisulfide potentials (atriss, btriss, ctriss, dtriss).
Dawid Jagiela [Wed, 6 May 2015 18:56:05 +0000 (20:56 +0200)]
fixed install binary paths
Adam Sieradzan [Wed, 6 May 2015 10:33:08 +0000 (12:33 +0200)]
correction in readpdb (bugfix)
Adam Sieradzan [Thu, 23 Apr 2015 09:31:02 +0000 (11:31 +0200)]
zmiany w geomout dla AFM
Pawel Krupa [Tue, 21 Apr 2015 23:18:13 +0000 (01:18 +0200)]
MPICH2 and energy fixes in WHAM-M and Cluster-M.
Adam Sieradzan [Fri, 17 Apr 2015 19:35:05 +0000 (21:35 +0200)]
Merge branch 'devel' of mmka:unres into devel
Pawel Krupa [Fri, 17 Apr 2015 19:29:59 +0000 (21:29 +0200)]
Fixed error caused by new MPICH2, which made WHAM-M non-usable.
Adam Sieradzan [Fri, 17 Apr 2015 17:50:27 +0000 (19:50 +0200)]
poprawka w COMMON.SBRIDE dla triss
Adam Sieradzan [Fri, 17 Apr 2015 17:44:02 +0000 (19:44 +0200)]
Zaimplementowany AFM
Pawel Krupa [Thu, 16 Apr 2015 20:58:27 +0000 (22:58 +0200)]
Fixed energy differs in WHAM-M (EBE).
Adam Sieradzan [Mon, 13 Apr 2015 15:12:45 +0000 (17:12 +0200)]
poprawka w intcartderiv
Adam Sieradzan [Mon, 13 Apr 2015 15:07:52 +0000 (17:07 +0200)]
Introduction of SS to newcorr and SSS to src_MD-M
Adam Sieradzan [Thu, 9 Apr 2015 07:56:22 +0000 (09:56 +0200)]
poprawka w pametrach
Dawid Jagiela [Sun, 5 Apr 2015 21:04:43 +0000 (23:04 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Sun, 5 Apr 2015 20:29:31 +0000 (22:29 +0200)]
added Force-Fields descriptions in exe filenames
Pawel Krupa [Thu, 26 Mar 2015 19:05:59 +0000 (20:05 +0100)]
MD problems fixed with FGPROC>1
Adam Sieradzan [Wed, 25 Mar 2015 08:51:15 +0000 (09:51 +0100)]
important change for single processor for multi-chain
Adam Sieradzan [Thu, 19 Mar 2015 09:43:55 +0000 (10:43 +0100)]
chyba dzialajacy lipid
Adam Sieradzan [Wed, 18 Mar 2015 13:11:32 +0000 (14:11 +0100)]
Merge branch 'multichain' into lipid
Conflicts:
source/unres/src_MD-M/energy_p_new_barrier.F
source/unres/src_MD-M/unres.F
Adam Sieradzan [Wed, 18 Mar 2015 13:08:28 +0000 (14:08 +0100)]
correction of correlation potentials
Adam Sieradzan [Wed, 18 Mar 2015 12:45:34 +0000 (13:45 +0100)]
poprawki w potencjalach
Adam Sieradzan [Mon, 16 Mar 2015 09:59:30 +0000 (10:59 +0100)]
drobne poprawki
Adam Sieradzan [Wed, 4 Mar 2015 21:12:29 +0000 (22:12 +0100)]
Merge branch 'multichain' of mmka:unres into lipid
Adam Sieradzan [Wed, 4 Mar 2015 21:05:57 +0000 (22:05 +0100)]
correction in multichain
Adam Sieradzan [Wed, 4 Mar 2015 20:10:38 +0000 (21:10 +0100)]
introduce lipid good grad wrong symplex
Adam Sieradzan [Tue, 24 Feb 2015 11:10:50 +0000 (12:10 +0100)]
Merge branch 'master' into multichain
Conflicts:
.gitignore
source/unres/src_MD-M/energy_p_new_barrier.F
Adam Sieradzan [Thu, 19 Feb 2015 11:43:23 +0000 (12:43 +0100)]
poprawki w ANG w src_MD-M
Adam Sieradzan [Tue, 10 Feb 2015 11:54:18 +0000 (12:54 +0100)]
wprowadzenie lipidow
Adam Liwo [Fri, 23 Jan 2015 20:29:12 +0000 (21:29 +0100)]
Corrected refsys.f in src_MD-M
Conflicts:
bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe
source/unres/src_MD-M/Makefile
source/unres/src_MD-M/cinfo.f
source/unres/src_MD-M/readpdb.F
Adam Sieradzan [Thu, 29 Jan 2015 07:46:52 +0000 (08:46 +0100)]
Introduction of lipid energy transfer
Adam Sieradzan [Wed, 17 Dec 2014 09:48:55 +0000 (10:48 +0100)]
Merge branch 'master' of mmka:unres
Conflicts:
.gitignore
bin/cluster/unres_clustMD-mult_MPICH-GAB.exe
bin/unres/MD/unres_gfortran_single_GAB.exe
bin/unres/MD/unres_ifort_single_GAB.exe
bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe
bin/unres_clustMD_MPI-oldparm
bin/wham/wham_multparm-ham_rep-oldparm
source/cluster/wham/src/COMMON.SCCOR
source/cluster/wham/src/Makefile
source/unres/src_MD-M/Makefile
source/unres/src_MD-M/energy_p_new_barrier.F
source/unres/src_MD-M/stochfric.F
source/unres/src_MD/cinfo.f
source/wham/src-M/Makefile
source/wham/src/DIMENSIONS.FREE
Adam Sieradzan [Wed, 17 Dec 2014 09:42:35 +0000 (10:42 +0100)]
zmiany w gitignore
Adam Sieradzan [Wed, 17 Dec 2014 09:40:58 +0000 (10:40 +0100)]
Merge branch 'master' of mmka:unres into multichain
Conflicts:
.gitignore
bin/cluster/unres_clustMD-mult_MPICH-GAB.exe
bin/unres/MD/unres_gfortran_single_GAB.exe
bin/unres/MD/unres_ifort_single_GAB.exe
bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe
bin/unres_clustMD_MPI-oldparm
bin/wham/wham_multparm-ham_rep-oldparm
source/cluster/wham/src/COMMON.SCCOR
source/cluster/wham/src/Makefile
source/unres/src_MD-M/MREMD.F
source/unres/src_MD-M/Makefile
source/unres/src_MD-M/energy_p_new_barrier.F
source/unres/src_MD-M/stochfric.F
source/unres/src_MD-M/unres.F
source/unres/src_MD/cinfo.f
source/wham/src-M/Makefile
source/wham/src/DIMENSIONS.FREE
Adam Liwo [Thu, 11 Dec 2014 14:37:42 +0000 (15:37 +0100)]
Minor change in documentation (installman)
Adam Liwo [Thu, 11 Dec 2014 14:36:04 +0000 (15:36 +0100)]
Updated changelog, added minimization-only version binaries
Adam Liwo [Thu, 11 Dec 2014 14:14:41 +0000 (15:14 +0100)]
Created binaries and fixed bugs when compiling single-processor version of the multichain code.
Dawid Jagieła [Sun, 7 Dec 2014 15:30:55 +0000 (16:30 +0100)]
removed CSA_DiL sources from CMake
Cezary Czaplewski [Fri, 5 Dec 2014 13:32:31 +0000 (14:32 +0100)]
correction to 4P energy and csa examples
Cezary Czaplewski [Fri, 5 Dec 2014 13:16:25 +0000 (14:16 +0100)]
corrected example CSA run with 4P
Cezary Czaplewski [Fri, 5 Dec 2014 12:44:53 +0000 (13:44 +0100)]
new options for mpich2 with gfortran Makefile
Cezary Czaplewski [Fri, 5 Dec 2014 10:39:17 +0000 (11:39 +0100)]
src_CSA_DiL removed from prerelease, current version in devel
Cezary Czaplewski [Fri, 5 Dec 2014 10:36:00 +0000 (11:36 +0100)]
changes from prerelease src_CSA_DiL copied to devel
Adam Liwo [Thu, 4 Dec 2014 13:54:48 +0000 (14:54 +0100)]
Added the change docs by Adam
Adam Liwo [Thu, 4 Dec 2014 13:52:45 +0000 (14:52 +0100)]
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
Adam Liwo [Thu, 4 Dec 2014 13:51:12 +0000 (14:51 +0100)]
Yet more changes in the documentation ( by Adam)
Adam Liwo [Thu, 4 Dec 2014 13:40:17 +0000 (14:40 +0100)]
Revised documentation by Adam
Dawid Jagiela [Fri, 28 Nov 2014 12:37:21 +0000 (13:37 +0100)]
changed FF preprocesor flags in src_CSA_DiL/CMakeLists.txt
Dawid Jagiela [Fri, 28 Nov 2014 11:49:03 +0000 (12:49 +0100)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Adam Liwo [Fri, 28 Nov 2014 11:42:27 +0000 (12:42 +0100)]
Updated INSTALL
Adam Liwo [Fri, 28 Nov 2014 11:38:33 +0000 (12:38 +0100)]
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
Dawid Jagiela [Fri, 28 Nov 2014 11:38:22 +0000 (12:38 +0100)]
fixed FF preprocesor flags for src_CSA/CMakeLists.txt
Adam Liwo [Fri, 28 Nov 2014 11:37:12 +0000 (12:37 +0100)]
Updated INSTALL
By Adam
Dawid Jagiela [Fri, 28 Nov 2014 11:24:28 +0000 (12:24 +0100)]
changed csa.f to csa.F in src_CSA/CMakeLists.txt sources
Adam Liwo [Fri, 28 Nov 2014 10:45:13 +0000 (11:45 +0100)]
Trying to bring files - continued
By Adam
Adam Liwo [Fri, 28 Nov 2014 10:37:50 +0000 (11:37 +0100)]
Trying to bring the csa.F file to the repository.
By Adam.
Adam Liwo [Thu, 27 Nov 2014 14:53:46 +0000 (15:53 +0100)]
Additional fix of xdrfpdb binaries (creation of bin/xdrf and putting
binaries there acc. to documentation.
By Adam
Adam Liwo [Thu, 27 Nov 2014 14:35:35 +0000 (15:35 +0100)]
Fixed Makefiles, handle all force fields thru appropriate options
By Adam
Dawid Jagiela [Thu, 6 Nov 2014 00:25:35 +0000 (01:25 +0100)]
fixed src_MD_DFA ala10 ctest
Dawid Jagiela [Thu, 6 Nov 2014 00:12:54 +0000 (01:12 +0100)]
1) changes for FindMPI macro in source/unres/src_MD_DFA
2) fixed broken if-then statement
Dawid Jagiela [Wed, 5 Nov 2014 22:53:39 +0000 (23:53 +0100)]
fixed marge problem
Dawid Jagiela [Wed, 5 Nov 2014 22:44:32 +0000 (23:44 +0100)]
Merge branch 'prerelease-3.2.1' into devel
Conflicts:
.gitignore
CMakeLists.txt
source/cluster/wham/src/COMMON.SCCOR
source/maxlik/src_CSA/CMakeLists.txt
source/unres/src_CSA_DiL/CMakeLists.txt
source/unres/src_MD-M/CMakeLists.txt
source/unres/src_MD-M/Makefile
source/unres/src_MD-M/energy_p_new_barrier.F
source/unres/src_MD-M/ssMD.F
source/unres/src_MD/CMakeLists.txt
source/unres/src_MIN/CMakeLists.txt
source/wham/src/DIMENSIONS.FREE
source/xdrfpdb/src/CMakeLists.txt
Dawid Jagiela [Wed, 5 Nov 2014 21:44:43 +0000 (22:44 +0100)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Dawid Jagiela [Wed, 5 Nov 2014 21:44:05 +0000 (22:44 +0100)]
ctest ala10 binary location fix
Dawid Jagieła [Wed, 5 Nov 2014 08:56:10 +0000 (09:56 +0100)]
Added CMake build instructions
Dawid Jagiela [Fri, 31 Oct 2014 22:48:33 +0000 (23:48 +0100)]
fix for multiple MPI include paths passed by MPI wrapper
Dawid Jagiela [Mon, 27 Oct 2014 22:19:36 +0000 (23:19 +0100)]
1) binaries are compiled into /bin subdirectory of build directory
2) added "make install" support costumizable with CMAKE_INSTALL_PREFIX
Dawid Jagiela [Sun, 26 Oct 2014 21:58:46 +0000 (22:58 +0100)]
1) Threading cleanup in src_CSA & src_CSA_DiL
2) Makefile verbose turned off for "Release" builds
3) fixed missing printmat.f in cluster/wham/src/CMakeLists.txt
Dawid Jagiela [Sun, 26 Oct 2014 16:03:50 +0000 (17:03 +0100)]
switched to CMake FindMPI module in all source files that use MPI
Dawid Jagiela [Sun, 26 Oct 2014 16:03:50 +0000 (17:03 +0100)]
switched to CMake FindMPI module in all source files that use MPI
Dawid Jagiela [Sun, 26 Oct 2014 14:33:10 +0000 (15:33 +0100)]
added missing preprocessor flags for prng_32.F
Dawid Jagiela [Sat, 25 Oct 2014 21:45:17 +0000 (23:45 +0200)]
prng.f unification
Adam Sieradzan [Thu, 23 Oct 2014 15:56:55 +0000 (17:56 +0200)]
Merge branch 'multichain' of mmka:unres into multichain
Adam Sieradzan [Thu, 23 Oct 2014 15:56:27 +0000 (17:56 +0200)]
poprawka w stochasticfric
Dawid Jagiela [Thu, 16 Oct 2014 23:51:51 +0000 (01:51 +0200)]
64-bit fix for unres/CSA and unres/CSA_DiL code
Dawid Jagieła [Tue, 14 Oct 2014 22:30:49 +0000 (00:30 +0200)]
Merge branch 'prerelease-3.2.1' of mmka:unres into prerelease-3.2.1
Dawid Jagieła [Tue, 14 Oct 2014 22:29:43 +0000 (00:29 +0200)]
fixed CMake variable typo
Cezary Czaplewski [Wed, 8 Oct 2014 10:32:04 +0000 (12:32 +0200)]
correct default option for compilers in cluster CmakeList.txt
Cezary Czaplewski [Wed, 8 Oct 2014 10:09:44 +0000 (12:09 +0200)]
correct default option for compilers in wham CmakeList.txt
Adam Kazimierz Sieradzan [Thu, 11 Sep 2014 19:14:53 +0000 (15:14 -0400)]
poprawka w triss
Adam Sieradzan [Wed, 10 Sep 2014 14:23:12 +0000 (16:23 +0200)]
correction of xdrf2pdb
projects / unres.git / log