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Emilia Lubecka [Fri, 16 Mar 2018 15:51:53 +0000 (16:51 +0100)]
ifdef poporawa
Adam Sieradzan [Fri, 4 Aug 2017 06:52:32 +0000 (08:52 +0200)]
debug for etube for too long wheightcard
Adam Sieradzan [Mon, 31 Jul 2017 16:18:38 +0000 (18:18 +0200)]
triss; AFM; Lorentz restrains included -debug might be on
Adam Sieradzan [Tue, 25 Jul 2017 07:43:57 +0000 (09:43 +0200)]
zmiany w MD
Adam Sieradzan [Fri, 14 Jul 2017 14:48:08 +0000 (16:48 +0200)]
corrected rst file
Adam Sieradzan [Fri, 14 Jul 2017 06:57:59 +0000 (08:57 +0200)]
working nano
Adam Sieradzan [Fri, 7 Jul 2017 08:00:28 +0000 (10:00 +0200)]
working gradient for lipid and shielding
Adam Sieradzan [Thu, 6 Jul 2017 08:59:09 +0000 (10:59 +0200)]
working energy for shield and lipid wrong gradient
Adam Sieradzan [Thu, 4 May 2017 08:49:28 +0000 (10:49 +0200)]
working PBC
Adam Sieradzan [Sat, 29 Apr 2017 15:36:14 +0000 (17:36 +0200)]
energy fr PBC workin ene,grad,symp_chek OK, for respa also OK
Adam Sieradzan [Fri, 28 Apr 2017 11:54:48 +0000 (13:54 +0200)]
Gradient correct, 180deg problem unresolved
Adam Sieradzan [Thu, 27 Apr 2017 12:13:13 +0000 (14:13 +0200)]
working gradient for ecorr (wcorrh)
Adam Sieradzan [Thu, 27 Apr 2017 08:01:13 +0000 (10:01 +0200)]
changes for ees working (no split mode)
Adam Sieradzan [Wed, 26 Apr 2017 19:18:07 +0000 (21:18 +0200)]
bug fix for vdwpp, vdwpp workin, wscp not working in PBC mode
Adam Sieradzan [Wed, 26 Apr 2017 12:35:34 +0000 (14:35 +0200)]
working gradient for WSCP (no -respa only)
Adam Sieradzan [Tue, 25 Apr 2017 16:58:53 +0000 (18:58 +0200)]
changes needed for respa for evdw
Adam Sieradzan [Tue, 25 Apr 2017 12:06:30 +0000 (14:06 +0200)]
PBC working for EGB (only)
Emilia Lubecka [Thu, 20 Apr 2017 15:06:06 +0000 (17:06 +0200)]
range of arrays: MaxProcs to NProcs
Emilia Lubecka [Thu, 20 Apr 2017 13:28:48 +0000 (15:28 +0200)]
corrections of max... ranges of arrays
Adam Liwo [Wed, 19 Apr 2017 11:26:46 +0000 (13:26 +0200)]
Removed the obsolete histent array from WHAM
Fixed (hopefully) tha NaNs problem in VTS/A-MTS; need to test on systems that previously crashed
Adam Liwo [Mon, 17 Apr 2017 10:57:21 +0000 (12:57 +0200)]
In UNRES: added read/write d_c(0,:) and d_t(0,:) in reading/writing MD restart
In WHAM removed histend and associated variables as per Adasko's bugfix in the AFM branch
Cezary Czaplewski [Fri, 14 Apr 2017 07:36:59 +0000 (09:36 +0200)]
NEWGRAD added to unres Makefile and UNRES_NEWGRAD to cmake
-DUNRES_NEWGRAD=ON for cmake commandline, default OFF
Emilia Lubecka [Fri, 10 Mar 2017 14:12:58 +0000 (15:12 +0100)]
small cleaning
Cezary Czaplewski [Thu, 23 Feb 2017 05:31:50 +0000 (06:31 +0100)]
numerical gradient delta 10e-4
Cezary Czaplewski [Fri, 17 Feb 2017 08:24:41 +0000 (09:24 +0100)]
etor & etor_d multichain match prerelease
Cezary Czaplewski [Thu, 16 Feb 2017 08:59:58 +0000 (09:59 +0100)]
energy match prerelease from old unres
Cezary Czaplewski [Wed, 15 Feb 2017 09:02:28 +0000 (10:02 +0100)]
cmake for unres4 cluster
Cezary Czaplewski [Wed, 15 Feb 2017 08:22:39 +0000 (09:22 +0100)]
cmake for unres4 wham
some files changed from .f90 to .F90
necessary for dependencies
Cezary Czaplewski [Wed, 15 Feb 2017 05:25:11 +0000 (06:25 +0100)]
cmake for unres4 - the first version, unres only no tests
Cezary Czaplewski [Tue, 14 Feb 2017 05:13:11 +0000 (06:13 +0100)]
corrections from emilial
Emilia Lubecka [Fri, 16 Dec 2016 10:06:03 +0000 (11:06 +0100)]
corrections of maxres2 in c array
Emilia Lubecka [Thu, 15 Dec 2016 12:22:15 +0000 (13:22 +0100)]
popr. tab w sum_gradient
Cezary Czaplewski [Fri, 14 Oct 2016 19:12:21 +0000 (21:12 +0200)]
unres_package_Oct_2016 from emilial
Adam Sieradzan [Fri, 17 Jul 2015 12:16:20 +0000 (14:16 +0200)]
bug fix in SCcorr gradient
Dawid Jagieła [Wed, 15 Jul 2015 18:00:54 +0000 (20:00 +0200)]
added v4.0 sources
projects / unres4.git / log