Łukasz Golon [Sun, 15 Dec 2019 17:29:11 +0000 (18:29 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Łukasz Golon [Sat, 14 Dec 2019 22:41:26 +0000 (23:41 +0100)]
distance constraint energy calculation in wham
Adam Sieradzan [Mon, 25 Nov 2019 11:00:10 +0000 (12:00 +0100)]
working gradient for cations
Łukasz Golon [Fri, 22 Nov 2019 15:54:34 +0000 (16:54 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Łukasz Golon [Fri, 22 Nov 2019 15:53:41 +0000 (16:53 +0100)]
wider alpha range in gen_side
Adam Sieradzan [Fri, 22 Nov 2019 10:00:14 +0000 (11:00 +0100)]
new ecat_prot energy is computed
Adam Sieradzan [Fri, 22 Nov 2019 07:59:42 +0000 (08:59 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Wed, 20 Nov 2019 08:53:46 +0000 (09:53 +0100)]
changes in wham names and trial in MD
Agnieszka Lipska [Wed, 13 Nov 2019 11:56:54 +0000 (12:56 +0100)]
modified: io_config.F90
Agnieszka Lipska [Wed, 13 Nov 2019 09:26:07 +0000 (10:26 +0100)]
New ions represetation
modified: unres/data/energy_data.F90
modified: unres/energy.F90
modified: unres/io_config.F90
Adam Sieradzan [Tue, 12 Nov 2019 11:27:02 +0000 (12:27 +0100)]
trial for gen_rand
Adam Sieradzan [Tue, 5 Nov 2019 08:15:45 +0000 (09:15 +0100)]
more scaling time step
Adam Sieradzan [Mon, 4 Nov 2019 12:11:22 +0000 (13:11 +0100)]
correction in random generation and time split
Adam Sieradzan [Thu, 31 Oct 2019 08:57:24 +0000 (09:57 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Thu, 31 Oct 2019 08:57:08 +0000 (09:57 +0100)]
random generation for nucleic acids
Łukasz Golon [Wed, 30 Oct 2019 19:44:30 +0000 (20:44 +0100)]
fixes to NARES MREMD + traceback flag for debug
Łukasz Golon [Wed, 30 Oct 2019 19:17:22 +0000 (20:17 +0100)]
tttest
Łukasz Golon [Wed, 30 Oct 2019 16:51:53 +0000 (17:51 +0100)]
test from golon account
Adam Sieradzan [Wed, 30 Oct 2019 08:02:34 +0000 (09:02 +0100)]
bugfix for icont in ions
Adam Sieradzan [Mon, 30 Sep 2019 20:39:17 +0000 (22:39 +0200)]
bug fix for nares
Adam Sieradzan [Mon, 16 Sep 2019 08:42:57 +0000 (10:42 +0200)]
critical bugfix for nucleic sequence reading
Adam Sieradzan [Wed, 21 Aug 2019 00:27:33 +0000 (02:27 +0200)]
bug fix for ensamble
Adam Sieradzan [Mon, 19 Aug 2019 13:18:11 +0000 (15:18 +0200)]
bugfix for pdbchain and for vdwpp weigth reading
Adam Sieradzan [Wed, 14 Aug 2019 21:14:19 +0000 (23:14 +0200)]
fix not working still problem in large maxmin
Adam Sieradzan [Wed, 14 Aug 2019 08:43:33 +0000 (10:43 +0200)]
barrier for receive
Adam Sieradzan [Wed, 14 Aug 2019 08:31:23 +0000 (10:31 +0200)]
trial of sync MREMD for minimization
Adam Sieradzan [Mon, 12 Aug 2019 09:24:37 +0000 (11:24 +0200)]
corrected generation of random conformation for multichain
Adam Sieradzan [Tue, 6 Aug 2019 16:03:21 +0000 (18:03 +0200)]
correction in gen_rand
Adam Sieradzan [Tue, 6 Aug 2019 11:19:26 +0000 (13:19 +0200)]
correction of gen_rand_conf and preminim
Adam Sieradzan [Thu, 11 Jul 2019 12:40:55 +0000 (14:40 +0200)]
critical bugfix for rand_conf multichain
Adam Sieradzan [Tue, 9 Jul 2019 14:23:49 +0000 (16:23 +0200)]
added NEWCORR example
Adam Sieradzan [Sun, 9 Jun 2019 07:17:13 +0000 (09:17 +0200)]
working wham and cluster for NARES_UNRES
Adam Sieradzan [Sat, 8 Jun 2019 21:23:54 +0000 (23:23 +0200)]
Zmiany klaster - wylaczenia CA-CA dla DNA
Adam Sieradzan [Fri, 7 Jun 2019 10:47:04 +0000 (12:47 +0200)]
critical bugfix NARES_UNRES interface
Adam Sieradzan [Thu, 6 Jun 2019 18:02:07 +0000 (20:02 +0200)]
wham debug on for NARES
Adam Sieradzan [Wed, 20 Feb 2019 08:33:58 +0000 (09:33 +0100)]
changes in parameters
Adam Sieradzan [Wed, 30 Jan 2019 15:28:14 +0000 (16:28 +0100)]
changes in wham and cluser + cutoff corr
Adam Sieradzan [Wed, 21 Nov 2018 13:35:03 +0000 (14:35 +0100)]
fix in iio_conf
Adam Sieradzan [Wed, 21 Nov 2018 12:21:03 +0000 (13:21 +0100)]
small bugfix in readpdb
Adam Sieradzan [Wed, 21 Nov 2018 09:44:49 +0000 (10:44 +0100)]
adding Debey screening and old torsion parm
Adam Sieradzan [Thu, 8 Nov 2018 08:31:32 +0000 (09:31 +0100)]
debug off
Adam Sieradzan [Tue, 6 Nov 2018 12:01:26 +0000 (13:01 +0100)]
DEbug off
Adam Sieradzan [Tue, 6 Nov 2018 11:51:45 +0000 (12:51 +0100)]
bug fix in corr4
Adam Sieradzan [Mon, 5 Nov 2018 17:48:18 +0000 (18:48 +0100)]
criticall bug fix in energy
Adam Sieradzan [Tue, 16 Oct 2018 07:50:03 +0000 (09:50 +0200)]
changes in parameters set due to large accelatetions...
Adam Sieradzan [Tue, 9 Oct 2018 10:43:20 +0000 (12:43 +0200)]
NEW CORR added to UNRES4
Adam Sieradzan [Wed, 3 Oct 2018 08:14:54 +0000 (10:14 +0200)]
-2 charge for phosphorylatated
Adam Sieradzan [Thu, 27 Sep 2018 11:06:12 +0000 (13:06 +0200)]
introduction of PBC to prot_cat
Adam Sieradzan [Wed, 19 Sep 2018 08:51:48 +0000 (10:51 +0200)]
changes in lip parm and energy
Adam Sieradzan [Mon, 7 May 2018 06:41:52 +0000 (08:41 +0200)]
renamining + shielding parallel
Adam Sieradzan [Thu, 3 May 2018 16:45:22 +0000 (18:45 +0200)]
correction for gfortran
Adam Sieradzan [Wed, 2 May 2018 18:51:46 +0000 (20:51 +0200)]
BUG found in SC-SC grad and FGPROC>1
Adam Sieradzan [Wed, 2 May 2018 13:42:15 +0000 (15:42 +0200)]
MPI shield
Adam Sieradzan [Mon, 30 Apr 2018 07:49:32 +0000 (09:49 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Mon, 30 Apr 2018 07:49:19 +0000 (09:49 +0200)]
changes in shielding
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
projects / unres4.git / log