Emilia Lubecka [Wed, 18 Apr 2018 10:16:26 +0000 (12:16 +0200)]
added preminim
Emilia Lubecka [Wed, 18 Apr 2018 10:04:31 +0000 (12:04 +0200)]
added xdrfpdb
Emilia Lubecka [Fri, 6 Apr 2018 13:54:15 +0000 (15:54 +0200)]
changes for added xdrfpdb
Adam Sieradzan [Wed, 4 Apr 2018 11:57:03 +0000 (13:57 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Wed, 4 Apr 2018 11:56:38 +0000 (13:56 +0200)]
extension tu fosforylated potentials
Emilia Lubecka [Wed, 28 Mar 2018 10:52:30 +0000 (12:52 +0200)]
constr_dist problem fixed
Adam Sieradzan [Fri, 23 Mar 2018 08:59:19 +0000 (09:59 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Fri, 23 Mar 2018 08:58:12 +0000 (09:58 +0100)]
changes for phosphorylated amino-acid
Emilia Lubecka [Thu, 15 Feb 2018 19:01:00 +0000 (20:01 +0100)]
debugging 5Dia
Emilia Lubecka [Tue, 6 Feb 2018 15:11:18 +0000 (16:11 +0100)]
newest dihed constr added
Adam Sieradzan [Tue, 6 Feb 2018 10:22:25 +0000 (11:22 +0100)]
critial bugfix for extconf
Adam Sieradzan [Mon, 5 Feb 2018 12:08:33 +0000 (13:08 +0100)]
corrrection in energies (no trash)
Adam Sieradzan [Tue, 30 Jan 2018 08:57:19 +0000 (09:57 +0100)]
CB to O3 change
Adam Sieradzan [Tue, 30 Jan 2018 08:56:52 +0000 (09:56 +0100)]
changes to debug
Adam Sieradzan [Mon, 29 Jan 2018 22:26:11 +0000 (23:26 +0100)]
DEBUG MODE ON segmentation fault
Adam Sieradzan [Mon, 29 Jan 2018 21:16:48 +0000 (22:16 +0100)]
debug changes
Adam Sieradzan [Mon, 29 Jan 2018 19:26:16 +0000 (20:26 +0100)]
changes in wham and unres
Adam Sieradzan [Thu, 11 Jan 2018 11:53:45 +0000 (12:53 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Thu, 11 Jan 2018 11:53:26 +0000 (12:53 +0100)]
start of wham
Adam Sieradzan [Thu, 11 Jan 2018 10:21:41 +0000 (11:21 +0100)]
correction in returnbox
Emilia Lubecka [Tue, 9 Jan 2018 17:12:31 +0000 (18:12 +0100)]
Fivediag debugg
Adam Sieradzan [Thu, 4 Jan 2018 08:06:49 +0000 (09:06 +0100)]
correct in readpdb and in fcopy allocate
Adam Sieradzan [Thu, 28 Dec 2017 18:49:24 +0000 (19:49 +0100)]
in debug mode on
Adam Sieradzan [Tue, 19 Dec 2017 20:10:41 +0000 (21:10 +0100)]
critical bug in set_matrices
Adam Sieradzan [Tue, 19 Dec 2017 15:01:44 +0000 (16:01 +0100)]
some commit
Adam Sieradzan [Tue, 12 Dec 2017 09:28:22 +0000 (10:28 +0100)]
parallel ions
Adam Sieradzan [Thu, 30 Nov 2017 19:52:37 +0000 (20:52 +0100)]
psuedo finegraining for UCGM
Adam Sieradzan [Thu, 30 Nov 2017 19:04:59 +0000 (20:04 +0100)]
correction in MREMD NPROC and writing and reading & dipdip interaction
Adam Sieradzan [Wed, 29 Nov 2017 09:37:33 +0000 (10:37 +0100)]
adding parameters for interaction base with protein
Adam Sieradzan [Wed, 29 Nov 2017 09:36:42 +0000 (10:36 +0100)]
working peptide-phosphate
Adam Sieradzan [Mon, 27 Nov 2017 19:32:59 +0000 (20:32 +0100)]
working side-chain phosphate
Adam Sieradzan [Wed, 22 Nov 2017 08:27:21 +0000 (09:27 +0100)]
working base with peptide group
Adam Sieradzan [Sun, 5 Nov 2017 09:18:22 +0000 (10:18 +0100)]
working SC-base energy
Adam Sieradzan [Fri, 29 Sep 2017 07:53:05 +0000 (09:53 +0200)]
working microcanonical for CA2+ protein
Adam Sieradzan [Fri, 18 Aug 2017 12:24:35 +0000 (14:24 +0200)]
correction of gamsc
Adam Sieradzan [Fri, 18 Aug 2017 12:01:53 +0000 (14:01 +0200)]
working microcanonical
Adam Sieradzan [Thu, 17 Aug 2017 09:25:15 +0000 (11:25 +0200)]
correction for if; microcanonical working
Adam Sieradzan [Thu, 17 Aug 2017 08:56:28 +0000 (10:56 +0200)]
MD changes micorcanononical not working
Adam Sieradzan [Wed, 16 Aug 2017 06:50:06 +0000 (08:50 +0200)]
working gradient
Adam Sieradzan [Fri, 11 Aug 2017 11:48:50 +0000 (13:48 +0200)]
energi calculation working (no weights!)
Adam Sieradzan [Fri, 11 Aug 2017 08:03:55 +0000 (10:03 +0200)]
working ESBLOC
Adam Sieradzan [Wed, 9 Aug 2017 10:49:44 +0000 (12:49 +0200)]
workink EVDW i EES for PP,SB,PSB- warning energies differ as corrections made for dummy atom
Adam Sieradzan [Sun, 6 Aug 2017 16:56:28 +0000 (18:56 +0200)]
working torsional
Adam Sieradzan [Sun, 6 Aug 2017 13:15:33 +0000 (15:15 +0200)]
adding ebend_nucl to UCGM+some further reading
Adam Sieradzan [Fri, 4 Aug 2017 08:12:32 +0000 (10:12 +0200)]
Merge branch 'devel' into UCGM
Conflicts:
source/unres/energy.f90
Adam Sieradzan [Fri, 4 Aug 2017 06:52:32 +0000 (08:52 +0200)]
debug for etube for too long wheightcard
Adam Sieradzan [Thu, 3 Aug 2017 12:17:37 +0000 (14:17 +0200)]
split matrices working reading pdb
Adam Sieradzan [Wed, 2 Aug 2017 12:25:35 +0000 (14:25 +0200)]
reading from extended mutliple sequence
Adam Sieradzan [Tue, 1 Aug 2017 12:25:16 +0000 (14:25 +0200)]
The itype(;) extension to itype(:,:)
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