czarek [Thu, 17 Feb 2022 09:09:54 +0000 (10:09 +0100)]
unres
czarek [Thu, 17 Feb 2022 09:04:24 +0000 (10:04 +0100)]
wham
czarek [Thu, 17 Feb 2022 09:01:56 +0000 (10:01 +0100)]
cluster_wham
Cezary Czaplewski [Tue, 16 Feb 2021 14:11:53 +0000 (15:11 +0100)]
Adam's unres update
Cezary Czaplewski [Tue, 16 Feb 2021 13:54:17 +0000 (14:54 +0100)]
Adam's wham update
Cezary Czaplewski [Tue, 16 Feb 2021 13:46:07 +0000 (14:46 +0100)]
Adam's cluster wham update
Cezary Czaplewski [Sun, 19 Jul 2020 17:32:07 +0000 (19:32 +0200)]
changes
Cezary Czaplewski [Tue, 23 Jun 2020 07:56:31 +0000 (09:56 +0200)]
readpdb-mult
Cezary Czaplewski [Mon, 15 Jun 2020 23:29:29 +0000 (01:29 +0200)]
cluster correction
Cezary Czaplewski [Mon, 15 Jun 2020 21:38:20 +0000 (23:38 +0200)]
dfa & multichain cluster
Cezary Czaplewski [Sun, 7 Jun 2020 10:15:53 +0000 (12:15 +0200)]
Adam's lipid and dfa corrections
Cezary Czaplewski [Sat, 6 Jun 2020 15:06:55 +0000 (17:06 +0200)]
Adam's cluster & unres corrections
Cezary Czaplewski [Fri, 29 May 2020 21:33:07 +0000 (23:33 +0200)]
time
Cezary Czaplewski [Fri, 29 May 2020 19:42:15 +0000 (21:42 +0200)]
corrections
Cezary Czaplewski [Fri, 22 May 2020 21:29:09 +0000 (23:29 +0200)]
cluster & wham update
Cezary Czaplewski [Fri, 22 May 2020 21:12:14 +0000 (23:12 +0200)]
Adam's corrections
Cezary Czaplewski [Sun, 17 May 2020 07:36:43 +0000 (09:36 +0200)]
homology energy correction
Cezary Czaplewski [Sat, 2 May 2020 19:04:17 +0000 (21:04 +0200)]
wham & cluster PBC
Cezary Czaplewski [Sun, 19 Apr 2020 06:39:54 +0000 (08:39 +0200)]
Adam's changes
Cezary Czaplewski [Thu, 9 Apr 2020 18:57:43 +0000 (20:57 +0200)]
Adam's corrections
Cezary Czaplewski [Sat, 4 Apr 2020 23:15:24 +0000 (01:15 +0200)]
cmake readpdb_mult.F
Cezary Czaplewski [Sat, 4 Apr 2020 22:59:40 +0000 (00:59 +0200)]
readpdb & fort.2 from unres
Cezary Czaplewski [Wed, 1 Apr 2020 18:03:56 +0000 (20:03 +0200)]
boxshift &readpdb
Cezary Czaplewski [Sat, 28 Mar 2020 23:42:30 +0000 (00:42 +0100)]
Adams corrections
Cezary Czaplewski [Fri, 27 Mar 2020 17:37:49 +0000 (18:37 +0100)]
Adam's 5D respa update
Cezary Czaplewski [Thu, 26 Mar 2020 17:49:14 +0000 (18:49 +0100)]
Adam's update
Cezary Czaplewski [Tue, 24 Mar 2020 23:04:57 +0000 (00:04 +0100)]
update 5D
Cezary Czaplewski [Sun, 22 Mar 2020 22:30:26 +0000 (23:30 +0100)]
Adam's update from okeanos
Cezary Czaplewski [Sat, 14 Mar 2020 19:29:50 +0000 (20:29 +0100)]
update from Adam
Cezary Czaplewski [Sat, 14 Mar 2020 08:09:09 +0000 (09:09 +0100)]
adam's update
Cezary Czaplewski [Thu, 12 Mar 2020 21:55:27 +0000 (22:55 +0100)]
update PARAM
Cezary Czaplewski [Thu, 12 Mar 2020 21:54:30 +0000 (22:54 +0100)]
update new files
Cezary Czaplewski [Thu, 12 Mar 2020 21:52:34 +0000 (22:52 +0100)]
update
Cezary Czaplewski [Fri, 7 Feb 2020 01:02:19 +0000 (02:02 +0100)]
homology from okeanos
Cezary Czaplewski [Fri, 7 Feb 2020 00:46:01 +0000 (01:46 +0100)]
test del exe
Adam Liwo [Tue, 16 Feb 2016 12:05:18 +0000 (07:05 -0500)]
2/16/16
Adam Liwo [Mon, 12 Jan 2015 10:13:44 +0000 (05:13 -0500)]
Added files
Adam Liwo [Sun, 26 Oct 2014 20:01:04 +0000 (16:01 -0400)]
Commit new changes 10/26/14
Adam Liwo [Wed, 30 Jul 2014 14:30:28 +0000 (10:30 -0400)]
Adam 7/30/2014
Adam Liwo [Sun, 29 Jun 2014 09:35:23 +0000 (05:35 -0400)]
Commit Adam 6/29/2014
Adam Liwo [Sun, 29 Jun 2014 09:30:07 +0000 (05:30 -0400)]
Commit changes Adam
Adam Liwo [Sun, 4 May 2014 19:10:33 +0000 (15:10 -0400)]
Added homology restraints modified from Pawel and Magda's code
Adam Liwo [Tue, 15 Apr 2014 21:31:48 +0000 (17:31 -0400)]
Adding cluster with newcorr
Adam Liwo [Tue, 15 Apr 2014 10:54:34 +0000 (06:54 -0400)]
Added wham, cluster for NEWCORR
Adam Liwo [Thu, 10 Apr 2014 18:28:20 +0000 (14:28 -0400)]
Added new files to the NEWCORR version
Adam Liwo [Thu, 10 Apr 2014 18:24:39 +0000 (14:24 -0400)]
Added source/wham/src-NEWSC-NEWCORR/
Adam Liwo [Thu, 10 Apr 2014 11:57:44 +0000 (07:57 -0400)]
Added src_MD-M-newcorr (Adasko's source) and src-NEWSC of WHAM (with Momo's SCSC potentials)
Adam Liwo [Tue, 1 Apr 2014 04:37:15 +0000 (00:37 -0400)]
Added src_Eshel (decoy processing for threading)
Adam Liwo [Wed, 19 Mar 2014 08:06:29 +0000 (04:06 -0400)]
Fixed iatsc_s and iatscp_s for 1 residue (was 0 with MPI version)
Adam Liwo [Mon, 18 Feb 2013 04:54:00 +0000 (23:54 -0500)]
Added refsys,f
Adam Liwo [Mon, 18 Feb 2013 04:47:02 +0000 (23:47 -0500)]
refsys separated from readpdb in src_CDA_DiL
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 04:24:40 +0000 (23:24 -0500)]
added files deleted by merge with 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)
Cezary Czaplewski [Sat, 16 Feb 2013 01:31:51 +0000 (02:31 +0100)]
small changes to compile in gfortran
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 [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 14:56:43 +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 [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 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
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
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 [Mon, 5 Nov 2012 10:23:01 +0000 (11:23 +0100)]
alignment fix in src_MD COMMON.SCCOR
Dawid Jagiela [Mon, 5 Nov 2012 10:07:57 +0000 (11:07 +0100)]
alignment fixes in src_MD COMMONs
Dawid Jagiela [Wed, 31 Oct 2012 16:00:25 +0000 (17:00 +0100)]
fix tcpu function in cluster/wham for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 15:03:18 +0000 (16:03 +0100)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Wed, 31 Oct 2012 15:00:55 +0000 (16:00 +0100)]
tcpu function fix for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 14:39:34 +0000 (10:39 -0400)]
CMake makro cinfo.f fix
Dawid Jagiela [Wed, 31 Oct 2012 13:34:34 +0000 (09:34 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Tue, 30 Oct 2012 22:33:30 +0000 (23:33 +0100)]
CMake unres/src_MIN missing sources fix
Pawel Krupa [Wed, 24 Oct 2012 06:23:20 +0000 (08:23 +0200)]
New microcanonical examples.
Adam Kazimierz Sieradzan [Wed, 17 Oct 2012 09:39:26 +0000 (05:39 -0400)]
Poprawka w Cmakelist
Adam Liwo [Wed, 17 Oct 2012 05:36:46 +0000 (01:36 -0400)]
10/17/2012 by Adam: Implemented sideadd correction in Bartek's DiL source (readrtns_CSA.F and readpdb.F)
Adam Liwo [Wed, 17 Oct 2012 05:05:58 +0000 (01:05 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Wed, 17 Oct 2012 04:52:06 +0000 (00:52 -0400)]
Merge branch 'adam' into devel
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
Adam Liwo [Wed, 17 Oct 2012 04:33:56 +0000 (00:33 -0400)]
Commit 10/17/12 Adam
Dawid Jagiela [Sun, 7 Oct 2012 16:32:13 +0000 (18:32 +0200)]
removed CMake cache files from source - breaks CDash build & testing
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:27:48 +0000 (09:27 +0200)]
CMakeFiles
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:19:32 +0000 (09:19 +0200)]
Small changes in source src_CSA_DiL. Compilation works now
Bartlomiej Zaborowski [Wed, 3 Oct 2012 15:47:14 +0000 (17:47 +0200)]
Fixed Cmake variable
Bartlomiej Zaborowski [Wed, 3 Oct 2012 14:06:54 +0000 (16:06 +0200)]
1. Fixed merge conflicts
2. Fixed CMake files
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:57:22 +0000 (17:57 +0200)]
Merge branch 'bartek' into devel
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:51:07 +0000 (17:51 +0200)]
Merge branch 'bartek2' into bartek
Conflicts:
source/unres/src_CSA_DiL/energy_p_new_barrier.F
source/unres/src_CSA_DiL/parmread.F
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:44:12 +0000 (17:44 +0200)]
zmiana do DiL
Bartlomiej Zaborowski [Tue, 2 Oct 2012 14:02:44 +0000 (16:02 +0200)]
Rozgrzebany DIL
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Tue, 2 Oct 2012 12:07:24 +0000 (14:07 +0200)]
D i L aminokwasy dzialajace dla src_CSA
Adam Liwo [Mon, 1 Oct 2012 08:37:49 +0000 (04:37 -0400)]
Commit 10/1/12
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Wed, 26 Sep 2012 15:29:14 +0000 (17:29 +0200)]
"DiL zmiana w param read i tuz przed testami"
Bartlomiej Zaborowski [Wed, 26 Sep 2012 13:43:23 +0000 (15:43 +0200)]
"Przygotowanie CSA do D i L aminokwasow"
Pawel Krupa [Wed, 26 Sep 2012 09:48:27 +0000 (11:48 +0200)]
New microcanonical examples.
Adam Liwo [Thu, 20 Sep 2012 12:55:41 +0000 (08:55 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
projects / unres.git / log