Cezary Czaplewski [Sat, 14 Mar 2020 14:09:41 +0000 (15:09 +0100)]
rm exe
Bartlomiej Zaborowski [Tue, 3 Jun 2014 12:35:28 +0000 (14:35 +0200)]
Naprawa konfliktów
Bartlomiej Zaborowski [Tue, 5 Feb 2013 21:14:24 +0000 (16:14 -0500)]
Changes for MD_DFA in parmread.F
Bartlomiej Zaborowski [Mon, 4 Feb 2013 22:58:09 +0000 (23:58 +0100)]
Wymuszony komentarz
Bartlomiej Zaborowski [Wed, 23 Jan 2013 11:39:13 +0000 (12:39 +0100)]
Mergowanie adasko do bartek
Merge branch 'adasko' into bartek
Conflicts:
PARAM/pot_tor_G631_DIL_ext.parm
bin/wham/wham_multparm-ham_rep-oldparm
source/unres/src_MD-M/cinfo.f
source/unres/src_MD/COMMON.SCCOR
source/unres/src_MD/Makefile
source/unres/src_MD/cinfo.f
source/unres/src_MD/parmread.F
source/wham/src-M/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
source/wham/src/enecalc1.F
source/wham/src/energy_p_new.F
source/wham/src/include_unres/COMMON.SCCOR
source/wham/src/int_from_cart.f
source/wham/src/parmread.F
Bartlomiej Zaborowski [Tue, 20 Nov 2012 15:20:35 +0000 (10:20 -0500)]
Merge branch 'adasko' into bartek with corrections
Conflicts:
PARAM/pot_tor_G631_DIL_ext.parm
bin/wham/wham_multparm-ham_rep-oldparm
source/unres/src_MD-M/cinfo.f
source/unres/src_MD/COMMON.SCCOR
source/unres/src_MD/Makefile
source/unres/src_MD/cinfo.f
source/unres/src_MD/parmread.F
source/unres/src_MD/readrtns.F
source/wham/src-M/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
source/wham/src/enecalc1.F
source/wham/src/energy_p_new.F
source/wham/src/include_unres/COMMON.SCCOR
source/wham/src/int_from_cart.f
source/wham/src/parmread.F
Bartlomiej Zaborowski [Tue, 20 Nov 2012 14:48:19 +0000 (09:48 -0500)]
Backup before merge with adasko
Bartlomiej Zaborowski [Tue, 20 Nov 2012 14:12:09 +0000 (09:12 -0500)]
1. Changes for n_ene values in DIMENSIONS
Bartlomiej Zaborowski [Sat, 17 Nov 2012 16:17:28 +0000 (11:17 -0500)]
1. New file dfa.F 2. Changes in energy, initialize add readrtns for DFA_MD
Bartlomiej Zaborowski [Sat, 17 Nov 2012 16:11:41 +0000 (11:11 -0500)]
Created and changes in COMMON files for MD_DFA
Bartlomiej Zaborowski [Sat, 17 Nov 2012 15:37:25 +0000 (10:37 -0500)]
Introduction to UNRES_MD_DFA (prepaired required fiels)
Bartlomiej Zaborowski [Sat, 17 Nov 2012 11:04:49 +0000 (06:04 -0500)]
Working binary file with property MPI paths
Bartlomiej Zaborowski [Sat, 17 Nov 2012 10:40:38 +0000 (11:40 +0100)]
The same modifications like in @matrix, but there are problem
with that server to push changes
Bartlomiej Zaborowski [Thu, 8 Nov 2012 18:21:29 +0000 (13:21 -0500)]
Merge branch 'bartek' of mmka.chem.univ.gda.pl:unres into bartek
Requires git from matrix, becasue of errors: ! [rejected] bartek -> bartek (non-fast-forward)
Bartlomiej Zaborowski [Wed, 7 Nov 2012 13:45:10 +0000 (08:45 -0500)]
Changes in gen_rand_conf, add prng.F - now DiL works
Bartlomiej Zaborowski [Tue, 30 Oct 2012 13:56:28 +0000 (14:56 +0100)]
1. New organization of examples for 4P,GAB,E0LL2Y force field,
2. Torsion parameter files in new format for DIL_CSA code
Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 12:12:10 +0000 (08:12 -0400)]
pseudosymetria D-aminokwasow dla potencjalow SCCOR
Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 11:33:45 +0000 (07:33 -0400)]
dodanie czytania wagi wsccor do clustrowania-M
Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 11:16:58 +0000 (07:16 -0400)]
Wstawnieni SCCOR dla clustrowania. Nie wiadomo czy jest czytana waga
Adam Kazimierz Sieradzan [Mon, 29 Oct 2012 12:37:44 +0000 (08:37 -0400)]
Wprowadzenie SCCOR dla wham-M
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 09:49:16 +0000 (05:49 -0400)]
liczenie tauangle
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 09:47:18 +0000 (05:47 -0400)]
Rozgrzebany SCCOR dla wham-M
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 08:24:43 +0000 (04:24 -0400)]
Zmiana plikow torsion_...
Bartlomiej Zaborowski [Wed, 17 Oct 2012 16:54:49 +0000 (18:54 +0200)]
Fixed energy compare to MD
Adam Kazimierz Sieradzan [Tue, 16 Oct 2012 07:38:11 +0000 (03:38 -0400)]
new file for new residues and corrected ACE reading
Adam Kazimierz Sieradzan [Mon, 15 Oct 2012 12:17:52 +0000 (08:17 -0400)]
Wprowadzenie DBZ,SME,ABU i AIB
Bartlomiej Zaborowski [Wed, 10 Oct 2012 13:45:19 +0000 (15:45 +0200)]
Back to preavious changes (without SCCOR)
Bartlomiej Zaborowski [Wed, 10 Oct 2012 13:00:19 +0000 (15:00 +0200)]
Merge branch 'devel' into bartek. Fixed conflicts in paramread.F and CMakeLists.txt
Conflicts:
source/unres/src_CSA_DiL/CMakeLists.txt
source/unres/src_CSA_DiL/parmread.F
Bartlomiej Zaborowski [Wed, 3 Oct 2012 14:06:54 +0000 (16:06 +0200)]
1. Fixed merge conflicts
2. Fixed CMake files
Bartlomiej Zaborowski [Tue, 9 Oct 2012 13:59:34 +0000 (15:59 +0200)]
1. Added new files to PARAM
2. Changes in COMMON.SCCOR
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
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 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 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
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.
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 09:41:01 +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
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
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 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 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 10:07:04 +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 [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
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
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 09:23:47 +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 [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 07:03:58 +0000 (03:03 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 07:01:49 +0000 (03:01 -0400)]
D i L aminokwasy dzialajace dla src_MD
Adam Kazimierz Sieradzan [Mon, 9 Jul 2012 07:46:21 +0000 (03:46 -0400)]
D i L aminokwasy tuz przed testami
Dawid Jagiela [Fri, 6 Jul 2012 09:52:30 +0000 (11:52 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Fri, 6 Jul 2012 09:51:03 +0000 (11:51 +0200)]
added CMake install documentation
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:25:58 +0000 (04:25 -0400)]
poprawki makefile ktore i tak zostan zmienione
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:20:04 +0000 (04:20 -0400)]
wyrowanie COMMON>SCCOR
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:18:36 +0000 (04:18 -0400)]
Wyrowanie w COmmonie...
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:59:29 +0000 (03:59 -0400)]
poprawka przy liczeniu tau w clustrze
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:42:07 +0000 (03:42 -0400)]
proba pullowania
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Conflicts:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:34:57 +0000 (03:34 -0400)]
Zabijanie robakow znalezionych przez Pawla w WHAMie
dodanie licznie katow tau w int_from_cart oraz diagonostyki w przypadku
gdy liczona energia jest odmienna od energii czytanej
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 06:08:43 +0000 (02:08 -0400)]
zmiana do DiL
Adam Liwo [Thu, 5 Jul 2012 10:19:09 +0000 (06:19 -0400)]
Merge branch 'adam' into devel
Conflicts:
source/unres/src_MD/Makefile_MPICH_ifort
Adam Liwo [Thu, 5 Jul 2012 10:17:09 +0000 (06:17 -0400)]
Minor change
Adam Liwo [Thu, 5 Jul 2012 10:15:57 +0000 (06:15 -0400)]
Minor change
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 10:13:29 +0000 (06:13 -0400)]
zmiana binarki...
Adam Liwo [Thu, 5 Jul 2012 10:02:39 +0000 (06:02 -0400)]
Merge branch 'adam' into devel
Minor fixed in cxread diagnostics in wham
Conflicts:
source/unres/src_MD/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
Adam Liwo [Thu, 5 Jul 2012 09:55:42 +0000 (05:55 -0400)]
5/7/2012 by Adam
Minor optional diagnostics in wham
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 09:51:00 +0000 (05:51 -0400)]
DIL zmiana w param read
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 08:06:02 +0000 (04:06 -0400)]
hotfix of SCCOR potentials
projects / unres.git / log