Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 12:41:51 +0000 (08:41 -0400)]
Merge mmka.chem.univ.gda.pl:unres into adasko
Adam Kazimierz Sieradzan [Sat, 31 Aug 2013 12:22:46 +0000 (08:22 -0400)]
Clean-up in parmread for src-MD and src-MD-M
pre-preparation for removal of src-MD and leaving out only the
multichain version
Adam Sieradzan [Tue, 18 Dec 2012 11:51:32 +0000 (12:51 +0100)]
Usuniecie diagnostyki
Adam Kazimierz Sieradzan [Wed, 12 Dec 2012 12:21:27 +0000 (07:21 -0500)]
debud OFF
Adam Kazimierz Sieradzan [Wed, 12 Dec 2012 11:44:50 +0000 (06:44 -0500)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Andrei Niadzvedtski [Wed, 12 Dec 2012 11:43:15 +0000 (12:43 +0100)]
debug ON w MD
Adam Kazimierz Sieradzan [Wed, 12 Dec 2012 10:21:45 +0000 (05:21 -0500)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Adam Sieradzan [Mon, 10 Dec 2012 12:38:34 +0000 (13:38 +0100)]
zmiana w komonie
Adam Sieradzan [Mon, 10 Dec 2012 08:54:21 +0000 (09:54 +0100)]
zmiana w COMMONIE
Adam Kazimierz Sieradzan [Thu, 6 Dec 2012 12:43:22 +0000 (07:43 -0500)]
Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
Adam Sieradzan [Thu, 6 Dec 2012 12:19:21 +0000 (13:19 +0100)]
bugfix w whamie w parmreadzie
Adam Kazimierz Sieradzan [Thu, 6 Dec 2012 09:31:09 +0000 (04:31 -0500)]
zmiany w xdrfie
Adam Sieradzan [Thu, 6 Dec 2012 09:17:42 +0000 (10:17 +0100)]
bugfix przekroczenia granic
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
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
Adam Kazimierz Sieradzan [Fri, 23 Nov 2012 14:43:14 +0000 (09:43 -0500)]
Dzialajace gradient dla src_MD-M dla pola Yi
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
Adam Sieradzan [Fri, 23 Nov 2012 11:57:40 +0000 (12:57 +0100)]
zmiany w cmake i poprawka w pramreadzie
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
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 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_...
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
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
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 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
Adam Kazimierz Sieradzan [Wed, 22 Aug 2012 12:44:08 +0000 (08:44 -0400)]
poprawa w Pamread.F dla monochain wham
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.
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, 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
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:18:36 +0000 (04:18 -0400)]
Wyrowanie w COmmonie...
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 06:08:43 +0000 (02:08 -0400)]
zmiana do DiL
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 07:51:28 +0000 (03:51 -0400)]
dodanie do gitignor kolejnych moich poligonowy plikow
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:50:05 +0000 (03:50 -0400)]
Rozgrzebany DIL
Dawid Jagiela [Wed, 27 Jun 2012 12:23:49 +0000 (14:23 +0200)]
fixed broken (by adasko) alignment in COMMON.SCCOR
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:53:41 +0000 (07:53 -0400)]
Merge branch 'adasko' into devel
Conflicts:
.gitignore
bin/unres/MD/unres_ifort_MPICH_GAB.exe
source/cluster/wham/src/DIMENSIONS.COMPAR
source/cluster/wham/src/Makefile
source/wham/src/Makefile
source/wham/src/cinfo.f
source/wham/src/tmptmp
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:40:02 +0000 (07:40 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:39:16 +0000 (07:39 -0400)]
git ignore
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:37:49 +0000 (07:37 -0400)]
glupia zmiana
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:32:25 +0000 (07:32 -0400)]
Wprowadzenie SCCOR do WHAMa i CLUSTROWNIA
Dawid Jagiela [Wed, 20 Jun 2012 20:53:36 +0000 (22:53 +0200)]
LAM/MPI boot ctest modification
Dawid Jagiela [Tue, 19 Jun 2012 13:22:11 +0000 (15:22 +0200)]
added -cpp flag to force preprocesing for all files in gfortran
Dawid Jagiela [Tue, 19 Jun 2012 13:04:51 +0000 (15:04 +0200)]
Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied preprocesor directives
Dawid Jagiela [Mon, 18 Jun 2012 20:13:38 +0000 (22:13 +0200)]
enable compiler preprocesor flags for non-standard files (COMMON.*) in gfortran for cmake
Dawid Jagiela [Mon, 18 Jun 2012 19:55:36 +0000 (21:55 +0200)]
added source/cluster/wham/src/gnmr1.f to cmake build
Dawid Jagiela [Mon, 18 Jun 2012 19:42:57 +0000 (21:42 +0200)]
added gnmr1.f to sources in cmake builds
Dawid Jagiela [Mon, 18 Jun 2012 19:31:24 +0000 (21:31 +0200)]
fixed merge conflict in readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 19:16:05 +0000 (21:16 +0200)]
fixed source/xdrfpdb/src-M/xdrf2pdb-m.F
Dawid Jagiela [Mon, 18 Jun 2012 19:02:13 +0000 (21:02 +0200)]
fixed merge renamed source file: newconf.f is now newconf.F
Dawid Jagiela [Mon, 18 Jun 2012 18:55:41 +0000 (20:55 +0200)]
resolving merge conflicts
Adam Liwo [Mon, 18 Jun 2012 14:08:46 +0000 (10:08 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
merge adam->devel (2nd attempt)
Conflicts:
.gitignore
bin/unres/MD/unres_ifort_MPICH_GAB.exe
examples/unres/MD/ff_gab/1L2Y_minim.inp
source/cluster/wham/src/DIMENSIONS.COMPAR
source/cluster/wham/src/include_unres/COMMON.INTERACT
source/cluster/wham/src/include_unres/COMMON.SBRIDGE
source/cluster/wham/src/include_unres/COMMON.TORSION
source/unres/src_MD/cinfo.f
source/unres/src_MIN/Makefile
source/xdrfpdb/src-M/xdrf
source/xdrfpdb/src/xdrf
source/xdrfpdb/src/xdrf2ang.f
source/xdrfpdb/src/xdrf2pdb-m.F
Adam Liwo [Mon, 18 Jun 2012 13:58:32 +0000 (09:58 -0400)]
Merge branch 'adam' into devel
Merging adam with devel
Conflicts:
source/unres/src_CSA/readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 11:25:44 +0000 (13:25 +0200)]
fixed indent for gfortran build in source/unres/src_MD/parmread.F
Dawid Jagiela [Mon, 18 Jun 2012 10:46:01 +0000 (12:46 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Mon, 18 Jun 2012 10:43:28 +0000 (12:43 +0200)]
removed MPI form CMakeLists.txt in xdrfpdb
more verbose output in xdrf2pdb-m.F
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:35:12 +0000 (06:35 -0400)]
unified .gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:33:31 +0000 (06:33 -0400)]
small fix in .gitingnore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:22:21 +0000 (06:22 -0400)]
Merge branch 'adasko' into devel
Conflicts:
.gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:10:09 +0000 (06:10 -0400)]
poprawka gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:08:32 +0000 (06:08 -0400)]
zmiana w git ignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 09:56:28 +0000 (05:56 -0400)]
zmiany po usunieciu diagnostyki...
Adam Liwo [Fri, 15 Jun 2012 19:09:20 +0000 (15:09 -0400)]
6/15/2012 by Adam
Minor changes; linked parallal Makefile in CSA
Adam Kazimierz Sieradzan [Fri, 15 Jun 2012 07:04:52 +0000 (03:04 -0400)]
dzialajacy grad check....
Adam Liwo [Thu, 14 Jun 2012 20:20:40 +0000 (16:20 -0400)]
6/14/12 by Adam: unnecessary files deleted
Adam Liwo [Thu, 14 Jun 2012 20:16:07 +0000 (16:16 -0400)]
6/14/12 by Adam - changes committed
Adam Liwo [Thu, 14 Jun 2012 20:10:25 +0000 (16:10 -0400)]
6/14/2012 by Adam
1. Fixed a bug in the minimization in angles im all versions; varia
was a simple variable in the calling and a vector in the called subroutine.
2. Removed (wrong) temperature scaling in the CSA snd in the MD version.
3. Added selection of printout information in SUMSL.
Adam Kazimierz Sieradzan [Thu, 14 Jun 2012 11:03:08 +0000 (07:03 -0400)]
Dzialajacy INTERTYP=1 i INTERTYP=2
Adam Liwo [Mon, 11 Jun 2012 14:43:15 +0000 (10:43 -0400)]
6/11/2012 by Adam
Yet another revision of xdrf2pdb-m. Error detected in description; directory src-M all pertains to
multi-chain systems (but the programs can also be used for single-chain systems). xdrf2pdb-m for
single-chain systems is in src
Adam Liwo [Mon, 11 Jun 2012 14:25:25 +0000 (10:25 -0400)]
6/11/2012 by Adam
xdrf-m corrected (list of arguments); changes in manual required!
projects / unres.git / log