mmka.chem.univ.gda.pl Git - unres4.git/search

2020-11-12	Adam Sieradzan	minor corrections in energy	commit \| commitdiff \| tree
2020-11-05	Adam Sieradzan	correction in new ions and clusterfix	commit \| commitdiff \| tree
2020-10-09	Adam Sieradzan	corrections in shift	commit \| commitdiff \| tree
2020-09-28	Adam Sieradzan	adding param file ion nucl	commit \| commitdiff \| tree
2020-09-28	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2020-09-28	Adam Sieradzan	changes in cation parameter	commit \| commitdiff \| tree
2020-09-19	Adam Sieradzan	emomo correction	commit \| commitdiff \| tree
2020-09-17	Adam Sieradzan	small changes in cation cation interactions and wham...	commit \| commitdiff \| tree
2020-05-19	Adam Sieradzan	Lipids for NEWCORR good gradient	commit \| commitdiff \| tree
2020-05-15	Adam Sieradzan	critical fix in Langevin	commit \| commitdiff \| tree
2020-05-07	Adam Sieradzan	changes in ions	commit \| commitdiff \| tree
2020-03-19	Adam Sieradzan	changes in wham	commit \| commitdiff \| tree
2020-03-18	Adam Sieradzan	working cutoff	commit \| commitdiff \| tree
2020-03-11	Adam Sieradzan	changes in wham debug on	commit \| commitdiff \| tree
2020-03-03	Adam Sieradzan	adding contact map	commit \| commitdiff \| tree
2020-01-03	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2020-01-03	Adam Sieradzan	debug on for ions	commit \| commitdiff \| tree
2019-12-21	Adam Sieradzan	ion grad ok, debug on, parameter are wrong for ions	commit \| commitdiff \| tree
2019-12-18	Adam Sieradzan	wham correction for large energy difference	commit \| commitdiff \| tree
2019-11-25	Adam Sieradzan	working gradient for cations	commit \| commitdiff \| tree
2019-11-22	Adam Sieradzan	new ecat_prot energy is computed	commit \| commitdiff \| tree
2019-11-22	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2019-11-20	Adam Sieradzan	changes in wham names and trial in MD	commit \| commitdiff \| tree
2019-11-12	Adam Sieradzan	trial for gen_rand	commit \| commitdiff \| tree
2019-11-05	Adam Sieradzan	more scaling time step	commit \| commitdiff \| tree
2019-11-04	Adam Sieradzan	correction in random generation and time split	commit \| commitdiff \| tree
2019-10-31	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2019-10-31	Adam Sieradzan	random generation for nucleic acids	commit \| commitdiff \| tree
2019-10-30	Adam Sieradzan	bugfix for icont in ions	commit \| commitdiff \| tree
2019-09-30	Adam Sieradzan	bug fix for nares	commit \| commitdiff \| tree
2019-09-16	Adam Sieradzan	critical bugfix for nucleic sequence reading	commit \| commitdiff \| tree
2019-08-21	Adam Sieradzan	bug fix for ensamble	commit \| commitdiff \| tree
2019-08-19	Adam Sieradzan	bugfix for pdbchain and for vdwpp weigth reading	commit \| commitdiff \| tree
2019-08-14	Adam Sieradzan	fix not working still problem in large maxmin	commit \| commitdiff \| tree
2019-08-14	Adam Sieradzan	barrier for receive	commit \| commitdiff \| tree
2019-08-14	Adam Sieradzan	trial of sync MREMD for minimization	commit \| commitdiff \| tree
2019-08-12	Adam Sieradzan	corrected generation of random conformation for multichain	commit \| commitdiff \| tree
2019-08-06	Adam Sieradzan	correction in gen_rand	commit \| commitdiff \| tree
2019-08-06	Adam Sieradzan	correction of gen_rand_conf and preminim	commit \| commitdiff \| tree
2019-07-11	Adam Sieradzan	critical bugfix for rand_conf multichain	commit \| commitdiff \| tree
2019-07-09	Adam Sieradzan	added NEWCORR example	commit \| commitdiff \| tree
2019-06-09	Adam Sieradzan	working wham and cluster for NARES_UNRES	commit \| commitdiff \| tree
2019-06-08	Adam Sieradzan	Zmiany klaster - wylaczenia CA-CA dla DNA	commit \| commitdiff \| tree
2019-06-07	Adam Sieradzan	critical bugfix NARES_UNRES interface	commit \| commitdiff \| tree
2019-06-06	Adam Sieradzan	wham debug on for NARES	commit \| commitdiff \| tree
2019-02-20	Adam Sieradzan	changes in parameters	commit \| commitdiff \| tree
2019-01-30	Adam Sieradzan	changes in wham and cluser + cutoff corr	commit \| commitdiff \| tree
2018-11-21	Adam Sieradzan	fix in iio_conf	commit \| commitdiff \| tree
2018-11-21	Adam Sieradzan	small bugfix in readpdb	commit \| commitdiff \| tree
2018-11-21	Adam Sieradzan	adding Debey screening and old torsion parm	commit \| commitdiff \| tree
2018-11-08	Adam Sieradzan	debug off	commit \| commitdiff \| tree
2018-11-06	Adam Sieradzan	DEbug off	commit \| commitdiff \| tree
2018-11-06	Adam Sieradzan	bug fix in corr4	commit \| commitdiff \| tree
2018-11-05	Adam Sieradzan	criticall bug fix in energy	commit \| commitdiff \| tree
2018-10-16	Adam Sieradzan	changes in parameters set due to large accelatetions...	commit \| commitdiff \| tree
2018-10-09	Adam Sieradzan	NEW CORR added to UNRES4	commit \| commitdiff \| tree
2018-10-03	Adam Sieradzan	-2 charge for phosphorylatated	commit \| commitdiff \| tree
2018-09-27	Adam Sieradzan	introduction of PBC to prot_cat	commit \| commitdiff \| tree
2018-09-19	Adam Sieradzan	changes in lip parm and energy	commit \| commitdiff \| tree
2018-05-07	Adam Sieradzan	renamining + shielding parallel	commit \| commitdiff \| tree
2018-05-03	Adam Sieradzan	correction for gfortran	commit \| commitdiff \| tree
2018-05-02	Adam Sieradzan	BUG found in SC-SC grad and FGPROC>1	commit \| commitdiff \| tree
2018-05-02	Adam Sieradzan	MPI shield	commit \| commitdiff \| tree
2018-04-30	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2018-04-30	Adam Sieradzan	changes in shielding	commit \| commitdiff \| tree
2018-04-04	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2018-04-04	Adam Sieradzan	extension tu fosforylated potentials	commit \| commitdiff \| tree
2018-03-23	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2018-03-23	Adam Sieradzan	changes for phosphorylated amino-acid	commit \| commitdiff \| tree
2018-02-06	Adam Sieradzan	critial bugfix for extconf	commit \| commitdiff \| tree
2018-02-05	Adam Sieradzan	corrrection in energies (no trash)	commit \| commitdiff \| tree
2018-01-30	Adam Sieradzan	CB to O3 change	commit \| commitdiff \| tree
2018-01-30	Adam Sieradzan	changes to debug	commit \| commitdiff \| tree
2018-01-29	Adam Sieradzan	DEBUG MODE ON segmentation fault	commit \| commitdiff \| tree
2018-01-29	Adam Sieradzan	debug changes	commit \| commitdiff \| tree
2018-01-29	Adam Sieradzan	changes in wham and unres	commit \| commitdiff \| tree
2018-01-11	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	commit \| commitdiff \| tree
2018-01-11	Adam Sieradzan	start of wham	commit \| commitdiff \| tree
2018-01-11	Adam Sieradzan	correction in returnbox	commit \| commitdiff \| tree
2018-01-04	Adam Sieradzan	correct in readpdb and in fcopy allocate	commit \| commitdiff \| tree
2017-12-28	Adam Sieradzan	in debug mode on	commit \| commitdiff \| tree
2017-12-19	Adam Sieradzan	critical bug in set_matrices	commit \| commitdiff \| tree
2017-12-19	Adam Sieradzan	some commit	commit \| commitdiff \| tree
2017-12-12	Adam Sieradzan	parallel ions	commit \| commitdiff \| tree
2017-11-30	Adam Sieradzan	psuedo finegraining for UCGM	commit \| commitdiff \| tree
2017-11-30	Adam Sieradzan	correction in MREMD NPROC and writing and reading ...	commit \| commitdiff \| tree
2017-11-29	Adam Sieradzan	adding parameters for interaction base with protein	commit \| commitdiff \| tree
2017-11-29	Adam Sieradzan	working peptide-phosphate	commit \| commitdiff \| tree
2017-11-27	Adam Sieradzan	working side-chain phosphate	commit \| commitdiff \| tree
2017-11-22	Adam Sieradzan	working base with peptide group	commit \| commitdiff \| tree
2017-11-05	Adam Sieradzan	working SC-base energy	commit \| commitdiff \| tree
2017-09-29	Adam Sieradzan	working microcanonical for CA2+ protein	commit \| commitdiff \| tree
2017-08-18	Adam Sieradzan	correction of gamsc	commit \| commitdiff \| tree
2017-08-18	Adam Sieradzan	working microcanonical	commit \| commitdiff \| tree
2017-08-17	Adam Sieradzan	correction for if; microcanonical working	commit \| commitdiff \| tree
2017-08-17	Adam Sieradzan	MD changes micorcanononical not working	commit \| commitdiff \| tree
2017-08-16	Adam Sieradzan	working gradient	commit \| commitdiff \| tree
2017-08-11	Adam Sieradzan	energi calculation working (no weights!)	commit \| commitdiff \| tree
2017-08-11	Adam Sieradzan	working ESBLOC	commit \| commitdiff \| tree
2017-08-09	Adam Sieradzan	workink EVDW i EES for PP,SB,PSB- warning energies...	commit \| commitdiff \| tree
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