Adam Sieradzan [Tue, 4 Jul 2023 01:05:11 +0000 (03:05 +0200)]
working martini
Adam Sieradzan [Thu, 29 Jun 2023 10:59:02 +0000 (12:59 +0200)]
Water micro and bere and lang with gly working with D lang not
Adam Sieradzan [Tue, 13 Jun 2023 07:54:00 +0000 (09:54 +0200)]
cleaning water
Adam Sieradzan [Mon, 3 Apr 2023 12:25:10 +0000 (14:25 +0200)]
NEWCORR5D working with 15k, work and iwork in random_vel might need testing
Adam Sieradzan [Wed, 8 Mar 2023 10:14:49 +0000 (11:14 +0100)]
added NEWCORR5D
Adam Sieradzan [Wed, 5 Oct 2022 12:00:51 +0000 (14:00 +0200)]
changes need for chamm-gui
Adam Sieradzan [Sat, 30 Jul 2022 10:58:20 +0000 (12:58 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Conflicts:
source/cluster/io_clust.F90
source/unres/data/energy_data.F90
source/unres/data/names.F90
source/unres/energy.F90
source/wham/enecalc.F90
source/wham/wham_calc.F90
source/wham/wham_data.F90
Adam Sieradzan [Wed, 19 Jan 2022 09:28:05 +0000 (10:28 +0100)]
Adding MARTINI
Anna Antoniak [Wed, 19 Jan 2022 09:01:08 +0000 (10:01 +0100)]
adding the homology
Anna Antoniak [Fri, 21 May 2021 06:40:20 +0000 (08:40 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Conflicts:
source/unres/MD.F90
Anna Antoniak [Fri, 21 May 2021 06:17:34 +0000 (08:17 +0200)]
introdaction of homology into UNICORN
Adam Sieradzan [Tue, 6 Apr 2021 14:11:28 +0000 (16:11 +0200)]
coment debug
Adam Sieradzan [Tue, 6 Apr 2021 14:09:39 +0000 (16:09 +0200)]
comment debug
Adam Sieradzan [Wed, 31 Mar 2021 06:40:41 +0000 (08:40 +0200)]
critical bug fix for ions langvin and fix pdb output for wham and cluster
Adam Sieradzan [Tue, 16 Mar 2021 14:58:47 +0000 (15:58 +0100)]
correction in nucleic acid wham and in unres ions
Adam Sieradzan [Wed, 20 Jan 2021 10:50:38 +0000 (11:50 +0100)]
correcation in ion param and dyn_ss
Adam Sieradzan [Thu, 12 Nov 2020 16:49:09 +0000 (17:49 +0100)]
minor corrections in energy
Adam Sieradzan [Thu, 5 Nov 2020 08:11:53 +0000 (09:11 +0100)]
correction in new ions and clusterfix
Adam Sieradzan [Fri, 9 Oct 2020 10:28:21 +0000 (12:28 +0200)]
corrections in shift
Anna Antoniak [Wed, 30 Sep 2020 09:04:56 +0000 (11:04 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Anna Antoniak [Wed, 30 Sep 2020 09:02:32 +0000 (11:02 +0200)]
Implementation of ions into NARES
Adam Sieradzan [Mon, 28 Sep 2020 12:22:31 +0000 (14:22 +0200)]
adding param file ion nucl
Adam Sieradzan [Mon, 28 Sep 2020 12:21:48 +0000 (14:21 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Conflicts:
source/unres/energy.F90
Adam Sieradzan [Mon, 28 Sep 2020 12:20:26 +0000 (14:20 +0200)]
changes in cation parameter
Anna Antoniak [Mon, 28 Sep 2020 10:17:56 +0000 (12:17 +0200)]
added lipid and to_box subroutine to other energies
Anna Antoniak [Sun, 20 Sep 2020 06:53:10 +0000 (08:53 +0200)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Anna Antoniak [Sun, 20 Sep 2020 06:52:54 +0000 (08:52 +0200)]
corrections in box
Adam Sieradzan [Sat, 19 Sep 2020 19:36:54 +0000 (21:36 +0200)]
emomo correction
Adam Sieradzan [Thu, 17 Sep 2020 09:29:53 +0000 (11:29 +0200)]
small changes in cation cation interactions and wham correction
Adam Sieradzan [Tue, 19 May 2020 11:24:50 +0000 (13:24 +0200)]
Lipids for NEWCORR good gradient
Adam Sieradzan [Fri, 15 May 2020 16:15:49 +0000 (18:15 +0200)]
critical fix in Langevin
Adam Sieradzan [Thu, 7 May 2020 14:05:04 +0000 (16:05 +0200)]
changes in ions
Adam Sieradzan [Thu, 19 Mar 2020 07:37:12 +0000 (08:37 +0100)]
changes in wham
Adam Sieradzan [Wed, 18 Mar 2020 11:52:31 +0000 (12:52 +0100)]
working cutoff
Adam Sieradzan [Wed, 11 Mar 2020 19:01:32 +0000 (20:01 +0100)]
changes in wham debug on
Adam Sieradzan [Tue, 3 Mar 2020 07:51:56 +0000 (08:51 +0100)]
adding contact map
Adam Sieradzan [Fri, 3 Jan 2020 18:16:11 +0000 (19:16 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Conflicts:
source/unres/io_config.F90
Adam Sieradzan [Fri, 3 Jan 2020 17:53:45 +0000 (18:53 +0100)]
debug on for ions
Agnieszka Lipska [Fri, 3 Jan 2020 17:46:06 +0000 (18:46 +0100)]
metal ions and protein interaction parameters - correction of reading
Agnieszka Lipska [Mon, 23 Dec 2019 07:45:11 +0000 (08:45 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Adam Sieradzan [Sat, 21 Dec 2019 12:53:20 +0000 (13:53 +0100)]
ion grad ok, debug on, parameter are wrong for ions
Adam Sieradzan [Wed, 18 Dec 2019 10:27:35 +0000 (11:27 +0100)]
wham correction for large energy difference
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 09:48:26 +0000 (10:48 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
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
Agnieszka Lipska [Tue, 12 Nov 2019 12:56:28 +0000 (13:56 +0100)]
Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
Agnieszka Lipska [Tue, 12 Nov 2019 12:54:19 +0000 (13:54 +0100)]
changes for new ion parametrization
modified: source/unres/data/energy_data.F90
modified: source/unres/energy.F90
modified: source/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
projects / unres4.git / log