Adam Kazimierz Sieradzan [Mon, 15 Oct 2012 12:17:52 +0000 (08:17 -0400)]
Wprowadzenie DBZ,SME,ABU i AIB
Dawid Jagiela [Sun, 7 Oct 2012 16:32:13 +0000 (18:32 +0200)]
removed CMake cache files from source - breaks CDash build & testing
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 07:27:48 +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 [Sat, 6 Oct 2012 07:19:32 +0000 (09:19 +0200)]
Small changes in source src_CSA_DiL. Compilation works now
Adam Kazimierz Sieradzan [Fri, 5 Oct 2012 11:17:17 +0000 (07:17 -0400)]
Poprawiony SCR_MD-M i dzialajacy
Adam Kazimierz Sieradzan [Thu, 4 Oct 2012 14:52:15 +0000 (10:52 -0400)]
Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
D aminokwasow
Bartlomiej Zaborowski [Wed, 3 Oct 2012 15:47:14 +0000 (17:47 +0200)]
Fixed Cmake variable
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 [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 15:57:22 +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 15:51:07 +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 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 [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 [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
Bartlomiej Zaborowski [Tue, 2 Oct 2012 12:07:24 +0000 (14:07 +0200)]
D i L aminokwasy dzialajace dla src_CSA
Adam Kazimierz Sieradzan [Tue, 2 Oct 2012 07:20:47 +0000 (03:20 -0400)]
zmiany 20 na typ w src_md-M
Adam Kazimierz Sieradzan [Tue, 2 Oct 2012 06:57:48 +0000 (02:57 -0400)]
ZMiana w parmreadzie
Adam Liwo [Mon, 1 Oct 2012 08:37:49 +0000 (04:37 -0400)]
Commit 10/1/12
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 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 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"
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.
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
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
Adam Liwo [Thu, 20 Sep 2012 12:50:23 +0000 (08:50 -0400)]
Update
Adam Liwo [Thu, 20 Sep 2012 12:50:23 +0000 (08:50 -0400)]
Update
Adam Liwo [Thu, 20 Sep 2012 12:37:45 +0000 (08:37 -0400)]
Sept 20/2012 by Adam: commit changes mostly in the MINIM version
Adam Liwo [Thu, 20 Sep 2012 12:37:45 +0000 (08:37 -0400)]
Sept 20/2012 by Adam: commit changes mostly in the MINIM version
Dawid Jagieła [Thu, 20 Sep 2012 12:16:33 +0000 (14:16 +0200)]
deleted: test.txt
Dawid Jagieła [Thu, 20 Sep 2012 12:16:33 +0000 (14:16 +0200)]
deleted: test.txt
Dawid Jagiela [Thu, 20 Sep 2012 09:41:43 +0000 (11:41 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 20 Sep 2012 09:41:43 +0000 (11:41 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 20 Sep 2012 09:41:01 +0000 (11:41 +0200)]
fix broken gitweb
Dawid Jagiela [Thu, 20 Sep 2012 09:41:01 +0000 (11:41 +0200)]
fix broken gitweb
Cezary Czaplewski [Thu, 20 Sep 2012 07:28:38 +0000 (09:28 +0200)]
Merge branch 'master' of mmka:unres into devel
Cezary Czaplewski [Thu, 20 Sep 2012 07:28:38 +0000 (09:28 +0200)]
Merge branch 'master' of mmka:unres into devel
Adam Kazimierz Sieradzan [Thu, 6 Sep 2012 10:45:27 +0000 (06:45 -0400)]
poprawka w src-MD
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 16:46:12 +0000 (12:46 -0400)]
UNRES caly zmienione 21 na ntyp1
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 14:51:26 +0000 (10:51 -0400)]
Zmina 21 na ntyp1 w wham src i src-M
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 08:40:36 +0000 (04:40 -0400)]
Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
Adam Kazimierz Sieradzan [Wed, 29 Aug 2012 11:41:32 +0000 (07:41 -0400)]
Dzialajacy cluster dla D aminokwasow
Adam Kazimierz Sieradzan [Tue, 28 Aug 2012 13:33:32 +0000 (09:33 -0400)]
Zmiany do clustrowania dla D aminokwasow single chain.
Adam Kazimierz Sieradzan [Fri, 24 Aug 2012 12:07:29 +0000 (08:07 -0400)]
Dzialajaczy dla D aminokwasow whama(mono) psuedosymetria dla GABowego
Pawel Krupa [Fri, 24 Aug 2012 09:11:06 +0000 (11:11 +0200)]
Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
Pawel Krupa [Fri, 24 Aug 2012 09:11:06 +0000 (11:11 +0200)]
Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
Adam Kazimierz Sieradzan [Wed, 22 Aug 2012 12:44:08 +0000 (08:44 -0400)]
poprawa w Pamread.F dla monochain wham
Dawid Jagiela [Mon, 20 Aug 2012 10:56:05 +0000 (12:56 +0200)]
added CMake build file for source/maxlik/src_CSA/
Dawid Jagiela [Mon, 20 Aug 2012 10:56:05 +0000 (12:56 +0200)]
added CMake build file for source/maxlik/src_CSA/
Dawid Jagiela [Mon, 20 Aug 2012 08:39:57 +0000 (10:39 +0200)]
1. cmake cinfo.f generation for all sources 2. deleted old cinfo.f
Dawid Jagiela [Mon, 20 Aug 2012 08:39:57 +0000 (10:39 +0200)]
1. cmake cinfo.f generation for all sources 2. deleted old cinfo.f
Adam Kazimierz Sieradzan [Fri, 17 Aug 2012 07:00:23 +0000 (03:00 -0400)]
Wham po zmianach i dzialajac dla D aminokwasow i BEZ roznic energi ESTR.
Bartlomiej Zaborowski [Wed, 8 Aug 2012 12:11:06 +0000 (14:11 +0200)]
Maximum likelihood parameters optimization program for CSA added without examples.
Bartlomiej Zaborowski [Wed, 8 Aug 2012 12:11:06 +0000 (14:11 +0200)]
Maximum likelihood parameters optimization program for CSA added without examples.
Bartlomiej Zaborowski [Wed, 8 Aug 2012 11:22:22 +0000 (13:22 +0200)]
New examples for GAB force fields (restrained, unrestrained, CLUSTER,
energy minimization, energy reminimization, local CSA)
Bartlomiej Zaborowski [Wed, 8 Aug 2012 11:22:22 +0000 (13:22 +0200)]
New examples for GAB force fields (restrained, unrestrained, CLUSTER,
energy minimization, energy reminimization, local CSA)
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:25:53 +0000 (12:25 +0200)]
CASP3 force field deleted. Fixed merge conflicts.
Merge branch 'devel' of mmka:unres into devel
Conflicts:
.gitignore
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
source/unres/src_CSA/Makefile
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:25:53 +0000 (12:25 +0200)]
CASP3 force field deleted. Fixed merge conflicts.
Merge branch 'devel' of mmka:unres into devel
Conflicts:
.gitignore
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
source/unres/src_CSA/Makefile
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:07:04 +0000 (12:07 +0200)]
Old force fields removed, new ones (GAB, E0LL2Y) added.
Adam Kazimierz Sieradzan [Tue, 7 Aug 2012 08:34:18 +0000 (04:34 -0400)]
Running D-aminoacid after passed tests. Still problem with
gamsc(21)=1.00d0
Adam Kazimierz Sieradzan [Tue, 31 Jul 2012 11:12:37 +0000 (07:12 -0400)]
poprawka clustrowania z potencjalami wsccor (zle czytanie wagi)
Adam Kazimierz Sieradzan [Tue, 31 Jul 2012 11:12:37 +0000 (07:12 -0400)]
poprawka clustrowania z potencjalami wsccor (zle czytanie wagi)
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:07:50 +0000 (02:07 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:07:50 +0000 (02:07 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:06:57 +0000 (02:06 -0400)]
poprawka w cluster dla potencjalow shelleya
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:06:57 +0000 (02:06 -0400)]
poprawka w cluster dla potencjalow shelleya
Dawid Jagiela [Thu, 19 Jul 2012 23:49:02 +0000 (01:49 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 19 Jul 2012 23:49:02 +0000 (01:49 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 19 Jul 2012 23:47:47 +0000 (01:47 +0200)]
cinfo.f generation and macro for unres MD
Dawid Jagiela [Thu, 19 Jul 2012 23:47:47 +0000 (01:47 +0200)]
cinfo.f generation and macro for unres MD
Adam Liwo [Wed, 18 Jul 2012 10:34:03 +0000 (06:34 -0400)]
Merge branch 'devel' into adam
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
source/cluster/wham/src/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Liwo [Wed, 18 Jul 2012 10:34:03 +0000 (06:34 -0400)]
Merge branch 'devel' into adam
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
source/cluster/wham/src/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Liwo [Wed, 18 Jul 2012 10:31:10 +0000 (06:31 -0400)]
cinfo
Adam Liwo [Wed, 18 Jul 2012 10:31:10 +0000 (06:31 -0400)]
cinfo
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:56:32 +0000 (05:56 -0400)]
modified Makefile
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:56:32 +0000 (05:56 -0400)]
modified Makefile
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:55:48 +0000 (05:55 -0400)]
hotfix parmread
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:55:48 +0000 (05:55 -0400)]
hotfix parmread
Adam Liwo [Wed, 18 Jul 2012 09:34:44 +0000 (05:34 -0400)]
Implement minor changes on branch adam
Adam Liwo [Wed, 18 Jul 2012 09:34:44 +0000 (05:34 -0400)]
Implement minor changes on branch adam
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:23:47 +0000 (05:23 -0400)]
Revert "Merge branch 'adasko' into devel"
This reverts commit
a20d7ba73b9caa74140350c4c97fa62d83711703, reversing
changes made to
d39961a524eb1bf7968c3d46f34cef44774ad491.
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:23:47 +0000 (05:23 -0400)]
Revert "Merge branch 'adasko' into devel"
This reverts commit
a20d7ba73b9caa74140350c4c97fa62d83711703, reversing
changes made to
d39961a524eb1bf7968c3d46f34cef44774ad491.
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:20:17 +0000 (05:20 -0400)]
Revert "poprawka przy liczeniu tau w clustrze"
This reverts commit
ffcc28c7645550e2a62c0d066271fa1ee8323310.
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:20:17 +0000 (05:20 -0400)]
Revert "poprawka przy liczeniu tau w clustrze"
This reverts commit
ffcc28c7645550e2a62c0d066271fa1ee8323310.
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 08:40:16 +0000 (04:40 -0400)]
Merge branch 'adasko' into devel
Dzialajacy D i L aminokwasy dla src_MD
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
bin/wham/wham_multparm-ham_rep-oldparm
source/unres/src_MD/Makefile
source/unres/src_MD/Makefile_MPICH_ifort
source/unres/src_MD/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 08:40:16 +0000 (04:40 -0400)]
Merge branch 'adasko' into devel
Dzialajacy D i L aminokwasy dla src_MD
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
bin/wham/wham_multparm-ham_rep-oldparm
source/unres/src_MD/Makefile
source/unres/src_MD/Makefile_MPICH_ifort
source/unres/src_MD/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
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