Adam Sieradzan [Wed, 5 Dec 2012 13:01:05 +0000 (14:01 +0100)]
zmaina w xdrf
Adam Sieradzan [Tue, 4 Dec 2012 08:09:28 +0000 (09:09 +0100)]
bugfix w contact parm
Pawel Krupa [Tue, 4 Dec 2012 08:06:08 +0000 (03:06 -0500)]
New examples based on current version of UNRES.
Pawel Krupa [Tue, 4 Dec 2012 08:06:08 +0000 (03:06 -0500)]
New examples based on current version of UNRES.
Adam Kazimierz Sieradzan [Tue, 4 Dec 2012 07:37:57 +0000 (02:37 -0500)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Adam Kazimierz Sieradzan [Tue, 4 Dec 2012 07:36:39 +0000 (02:36 -0500)]
dodanie nowych contact do wham -m
Andrei Niadzvedtski [Mon, 3 Dec 2012 13:25:18 +0000 (14:25 +0100)]
Zmiany w COMMONach
Adam Kazimierz Sieradzan [Mon, 3 Dec 2012 12:55:17 +0000 (07:55 -0500)]
poprawka w liczbie ntyp
Andrei Niadzvedtski [Mon, 3 Dec 2012 12:06:32 +0000 (13:06 +0100)]
Zmiana w wham-m dla pola Yi
Adam Kazimierz Sieradzan [Mon, 3 Dec 2012 10:43:17 +0000 (05:43 -0500)]
Zmiany do WHAM-M dla pola Yi
Adam Sieradzan [Fri, 30 Nov 2012 09:02:29 +0000 (10:02 +0100)]
zmiana w symetry (bugfix)
Adam Kazimierz Sieradzan [Mon, 26 Nov 2012 09:22:14 +0000 (04:22 -0500)]
Usuniecie diagnostyki w dzialajacym polu yi src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 19:55:39 +0000 (20:55 +0100)]
gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 19:55:39 +0000 (20:55 +0100)]
gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F
Adam Kazimierz Sieradzan [Fri, 23 Nov 2012 14:43:14 +0000 (09:43 -0500)]
Dzialajace gradient dla src_MD-M dla pola Yi
Dawid Jagiela [Fri, 23 Nov 2012 14:03:30 +0000 (15:03 +0100)]
gfortran foxes in src_CSA/energy_p_new_barrier.F, src_CSA_DiL/energy_p_new_barrier.F, src_MD-M/local_move.f
Dawid Jagiela [Fri, 23 Nov 2012 14:03:30 +0000 (15:03 +0100)]
gfortran foxes in src_CSA/energy_p_new_barrier.F, src_CSA_DiL/energy_p_new_barrier.F, src_MD-M/local_move.f
Adam Kazimierz Sieradzan [Fri, 23 Nov 2012 12:15:28 +0000 (07:15 -0500)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Adam Kazimierz Sieradzan [Fri, 23 Nov 2012 12:12:59 +0000 (07:12 -0500)]
Zmiana w parametrach scinter_GB
Dawid Jagiela [Fri, 23 Nov 2012 11:58:02 +0000 (12:58 +0100)]
fixed typos in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:58:02 +0000 (12:58 +0100)]
fixed typos in initialize_p.F
Adam Sieradzan [Fri, 23 Nov 2012 11:57:40 +0000 (12:57 +0100)]
zmiany w cmake i poprawka w pramreadzie
Dawid Jagiela [Fri, 23 Nov 2012 11:52:43 +0000 (12:52 +0100)]
gfortran fixes in src_CSA for initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:52:43 +0000 (12:52 +0100)]
gfortran fixes in src_CSA for initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:42:31 +0000 (12:42 +0100)]
gfortran fixes for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 11:42:31 +0000 (12:42 +0100)]
gfortran fixes for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:55:41 +0000 (11:55 +0100)]
fix 80 column in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 10:55:41 +0000 (11:55 +0100)]
fix 80 column in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 10:47:57 +0000 (11:47 +0100)]
gfortran fixes in initialize_p.F for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:47:57 +0000 (11:47 +0100)]
gfortran fixes in initialize_p.F for src_MD-M
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 10:38:42 +0000 (11:38 +0100)]
alignment fixes in COMMON.CHAIN for src_MD-M
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 10:38:42 +0000 (11:38 +0100)]
alignment fixes in COMMON.CHAIN for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:30:00 +0000 (11:30 +0100)]
gfortran fixes in initialize_p.F for MPI
Dawid Jagiela [Fri, 23 Nov 2012 10:30:00 +0000 (11:30 +0100)]
gfortran fixes in initialize_p.F for MPI
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Adam Sieradzan [Fri, 23 Nov 2012 09:24:03 +0000 (10:24 +0100)]
Merge branch 'adasko' of mmka:unres into adasko
Adam Sieradzan [Fri, 23 Nov 2012 09:23:03 +0000 (10:23 +0100)]
zmiana w parmread
Dawid Jagiela [Wed, 7 Nov 2012 14:05:22 +0000 (15:05 +0100)]
force legacy standard for gfortran
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 [Wed, 7 Nov 2012 13:36:53 +0000 (14:36 +0100)]
gfortran legacy standard enforcement
Andrei Niadzvedtski [Fri, 23 Nov 2012 09:08:52 +0000 (10:08 +0100)]
Merge branch 'adasko' of mmka:unres into adasko
usuniecie konfiliktu
Conflicts:
source/unres/src_MD-M/CMakeLists.txt
Andrei Niadzvedtski [Fri, 23 Nov 2012 09:08:07 +0000 (10:08 +0100)]
drobna zmiana cmake
Adam Sieradzan [Thu, 22 Nov 2012 14:27:35 +0000 (15:27 +0100)]
zminy w cmake
Adam Kazimierz Sieradzan [Thu, 22 Nov 2012 13:41:29 +0000 (08:41 -0500)]
zmiany najnowsze
Adam Kazimierz Sieradzan [Wed, 21 Nov 2012 09:05:35 +0000 (04:05 -0500)]
Zmiana gitignore i parametrow rotamerycznych
Adam Kazimierz Sieradzan [Wed, 21 Nov 2012 08:17:40 +0000 (03:17 -0500)]
Nowe potencjaly walencyjne dla pola Yi uwzgledniajace D aa
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 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
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 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 [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 10:23:01 +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 [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 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 15:03:18 +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 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 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 [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
Dawid Jagiela [Tue, 30 Oct 2012 22:33:30 +0000 (23:33 +0100)]
CMake unres/src_MIN missing sources fix
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_...
Pawel Krupa [Wed, 24 Oct 2012 06:23:20 +0000 (08:23 +0200)]
New microcanonical examples.
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 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 05:36:46 +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 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 04:52:06 +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
Adam Liwo [Wed, 17 Oct 2012 04:33:56 +0000 (00:33 -0400)]
Commit 10/17/12 Adam
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
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