Cezary Czaplewski [Wed, 18 Mar 2020 20:58:11 +0000 (21:58 +0100)]
energy_dec print_compon
Cezary Czaplewski [Tue, 17 Mar 2020 23:56:00 +0000 (00:56 +0100)]
ctest dock cluster
Cezary Czaplewski [Tue, 17 Mar 2020 22:58:52 +0000 (23:58 +0100)]
sco format read2sigma wham cluster_wham
Cezary Czaplewski [Tue, 17 Mar 2020 07:42:10 +0000 (08:42 +0100)]
ctest dock read_minim_par
Cezary Czaplewski [Tue, 17 Mar 2020 00:08:06 +0000 (01:08 +0100)]
ctest dock chmod 2
Cezary Czaplewski [Tue, 17 Mar 2020 00:07:05 +0000 (01:07 +0100)]
ctest dock chmod
Cezary Czaplewski [Tue, 17 Mar 2020 00:04:16 +0000 (01:04 +0100)]
ctest python2
Cezary Czaplewski [Mon, 16 Mar 2020 01:07:03 +0000 (02:07 +0100)]
gfortran geomout.F:(.text+0x48df): relocation truncated to fit 2
Cezary Czaplewski [Sun, 15 Mar 2020 23:27:45 +0000 (00:27 +0100)]
gfortran geomout.F:(.text+0x48df): relocation truncated to fit
Cezary Czaplewski [Sun, 15 Mar 2020 22:27:46 +0000 (23:27 +0100)]
isnan logical isnan(potEcomp(0)).gt.0
Cezary Czaplewski [Sun, 15 Mar 2020 18:33:54 +0000 (19:33 +0100)]
ctest csa grep -v GenSide
Cezary Czaplewski [Sun, 15 Mar 2020 13:41:20 +0000 (14:41 +0100)]
ctest csa
Cezary Czaplewski [Sun, 15 Mar 2020 10:04:46 +0000 (11:04 +0100)]
ctest unres
Cezary Czaplewski [Sun, 15 Mar 2020 08:10:31 +0000 (09:10 +0100)]
ctest wham
Cezary Czaplewski [Sun, 15 Mar 2020 00:34:35 +0000 (01:34 +0100)]
ctest wham
Cezary Czaplewski [Sat, 14 Mar 2020 23:25:53 +0000 (00:25 +0100)]
cleaning ln xdrf
Cezary Czaplewski [Sat, 14 Mar 2020 23:09:17 +0000 (00:09 +0100)]
ctest cluster wham dfa
Cezary Czaplewski [Sat, 14 Mar 2020 21:05:20 +0000 (22:05 +0100)]
ctest cluster wham
Cezary Czaplewski [Sat, 14 Mar 2020 18:52:37 +0000 (19:52 +0100)]
ctest xdrf2pdb
Cezary Czaplewski [Sat, 14 Mar 2020 18:07:59 +0000 (19:07 +0100)]
cluster unres
Cezary Czaplewski [Sat, 14 Mar 2020 17:52:43 +0000 (18:52 +0100)]
cleaning and csa update
Cezary Czaplewski [Sat, 14 Mar 2020 14:15:26 +0000 (15:15 +0100)]
rm exe
Pawel Krupa [Thu, 10 Mar 2016 22:32:05 +0000 (23:32 +0100)]
Calculation of folded fractions (at given RMSD cutoff) in WHAM analysis (7th column in the thermal files).
Pawel Krupa [Mon, 26 Oct 2015 15:38:09 +0000 (16:38 +0100)]
Optimization of the solution for the disulfide problem.
Adam Sieradzan [Wed, 21 Oct 2015 16:49:04 +0000 (18:49 +0200)]
trial for X-Cys-Cys-X sequences
Adam Sieradzan [Wed, 21 Oct 2015 10:42:07 +0000 (12:42 +0200)]
wham debug off and bug fix for dtriss =0
Adam Sieradzan [Wed, 21 Oct 2015 10:30:33 +0000 (12:30 +0200)]
wham debug on
Adam Sieradzan [Tue, 22 Sep 2015 09:24:15 +0000 (11:24 +0200)]
debug in respa
Adam Sieradzan [Thu, 3 Sep 2015 07:41:22 +0000 (09:41 +0200)]
bug fix in WHAM for disulfides
Adam Sieradzan [Mon, 3 Aug 2015 19:41:28 +0000 (21:41 +0200)]
adding of sccor am1 parameter file
Adam Sieradzan [Mon, 3 Aug 2015 19:39:58 +0000 (21:39 +0200)]
1) debug of Lorentzian like constrains in cluster 2) introduction of constrains on theta angle
Adam Sieradzan [Sun, 2 Aug 2015 19:11:46 +0000 (21:11 +0200)]
first introduction of valence constrains - not working yet
Adam Sieradzan [Fri, 31 Jul 2015 10:24:38 +0000 (12:24 +0200)]
introduction of different ftors for each site
Adam Sieradzan [Tue, 28 Jul 2015 10:21:39 +0000 (12:21 +0200)]
Intoduction Lorentizan like restrains to cluster
Adam Sieradzan [Tue, 21 Jul 2015 05:57:41 +0000 (07:57 +0200)]
WHAM for Lorentzian like constrains fixed - DEBUG OFF
Adam Sieradzan [Mon, 20 Jul 2015 08:39:38 +0000 (10:39 +0200)]
debuging WHAM for constrains DEBUG ON
Adam Sieradzan [Fri, 10 Jul 2015 11:46:08 +0000 (13:46 +0200)]
introduction of quartic an Lonrentz constrains to WHAM
Adam Sieradzan [Mon, 6 Jul 2015 09:17:47 +0000 (11:17 +0200)]
intoduction of quartic restrains in multichain, bugfix in single chain
Adam Sieradzan [Fri, 3 Jul 2015 11:16:13 +0000 (13:16 +0200)]
WeFold Lorentzian like potentials introduction
Dawid Jagiela [Wed, 24 Jun 2015 10:00:29 +0000 (12:00 +0200)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Wed, 24 Jun 2015 09:59:40 +0000 (11:59 +0200)]
removed uninitialized ghalf from equation
Adam Sieradzan [Wed, 27 May 2015 04:27:06 +0000 (06:27 +0200)]
working cluster for dyn_ss and triss
Adam Sieradzan [Tue, 26 May 2015 13:01:14 +0000 (15:01 +0200)]
Debug cluster part 2
Adam Sieradzan [Tue, 26 May 2015 12:40:36 +0000 (14:40 +0200)]
Cluster debug ON
Adam Sieradzan [Tue, 26 May 2015 12:27:22 +0000 (14:27 +0200)]
havebond turnoff
Adam Sieradzan [Tue, 26 May 2015 12:10:27 +0000 (14:10 +0200)]
correction of readrtns
Adam Sieradzan [Tue, 26 May 2015 11:44:09 +0000 (13:44 +0200)]
Merge branch 'devel' of mmka:unres into devel
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
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
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
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 [Thu, 19 Feb 2015 11:43:23 +0000 (12:43 +0100)]
poprawki w ANG w src_MD-M
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
Cezary Czaplewski [Fri, 5 Dec 2014 10:36:00 +0000 (11:36 +0100)]
changes from prerelease src_CSA_DiL copied to devel
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
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
projects / unres.git / log