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

2017-08-25	Cezary Czaplewski	remd random start loop until low ene	commit \| commitdiff \| tree
2017-08-12	Cezary Czaplewski	multichain cleaning output	commit \| commitdiff \| tree
2017-08-12	Cezary Czaplewski	multichain cluster can select number of clusters instead...	commit \| commitdiff \| tree
2017-08-12	Cezary Czaplewski	unres multichain extconf MD chainbuild	commit \| commitdiff \| tree
2017-03-21	Cezary Czaplewski	compiler directive UNROLL(0) in eturn3	commit \| commitdiff \| tree
2017-03-10	Cezary Czaplewski	correct gradient on cray okeanos	commit \| commitdiff \| tree
2017-03-10	Cezary Czaplewski	Adasko D-aminoacid correction	commit \| commitdiff \| tree
2017-03-09	Cezary Czaplewski	ctest src_MD-M ref ene and missing files	commit \| commitdiff \| tree
2017-03-09	Cezary Czaplewski	ctest src_MD-M corrections	commit \| commitdiff \| tree
2017-03-09	Cezary Czaplewski	ctest checkgrad ref ene and limits	commit \| commitdiff \| tree
2017-03-04	Cezary Czaplewski	ctest checkgrad	commit \| commitdiff \| tree
2017-03-04	Cezary Czaplewski	ctest	commit \| commitdiff \| tree
2017-03-04	Cezary Czaplewski	ctest ene multichain	commit \| commitdiff \| tree
2017-03-03	Cezary Czaplewski	ctest too large output from some tests	commit \| commitdiff \| tree
2017-03-03	Cezary Czaplewski	ctest multichain	commit \| commitdiff \| tree
2017-03-02	Cezary Czaplewski	ctest wham cluster	commit \| commitdiff \| tree
2017-02-28	Cezary Czaplewski	ctest energy homology test	commit \| commitdiff \| tree
2017-02-28	Cezary Czaplewski	ctest correction	commit \| commitdiff \| tree
2017-02-28	Cezary Czaplewski	ctest correction	commit \| commitdiff \| tree
2017-02-28	Cezary Czaplewski	ctest dfa and homology	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest corrections	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest minim cart test not working for prota.pdb using...	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest checkgrad added	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	checkgrad after minim with return code <> 4	commit \| commitdiff \| tree
2017-02-24	Cezary Czaplewski	cluster wham src-M corrections to match unres energy	commit \| commitdiff \| tree
2017-02-24	Cezary Czaplewski	wham src-M corrections to match unres energy	commit \| commitdiff \| tree
2017-02-23	Cezary Czaplewski	checkgrad_inc added to input for checkgrad cart	commit \| commitdiff \| tree
2017-02-23	Cezary Czaplewski	homology dihederal i-3 gradient correction src_MD	commit \| commitdiff \| tree
2017-02-22	Cezary Czaplewski	homology dihederal i-3 gradient correction	commit \| commitdiff \| tree
2017-02-22	Cezary Czaplewski	fix checkgrad usampl conflict with homology	commit \| commitdiff \| tree
2017-02-22	Cezary Czaplewski	corrections to numerical and sccor analytical gradient	commit \| commitdiff \| tree
2017-02-16	Cezary Czaplewski	energy of unres src_MD-M match prerelease	commit \| commitdiff \| tree
2016-09-14	Cezary Czaplewski	increase to 20 max nset waga_homology(20)	commit \| commitdiff \| tree
2016-09-13	Cezary Czaplewski	HOMOL_NSET in wham input keyword correction	commit \| commitdiff \| tree
2016-08-24	Cezary Czaplewski	Lorentzian restraints on distances in cluster_wham	commit \| commitdiff \| tree
2016-08-24	Cezary Czaplewski	Lorentzian restraints on distances in wham	commit \| commitdiff \| tree
2016-08-23	Cezary Czaplewski	Lorenz restraints on distances	commit \| commitdiff \| tree
2016-07-04	Cezary Czaplewski	multichain debug print removed (no fort.2 file)	commit \| commitdiff \| tree
2016-07-04	Cezary Czaplewski	multichain maxres=1000	commit \| commitdiff \| tree
2016-06-26	Cezary Czaplewski	wham also in single chain ignores conf. energies>10E6	commit \| commitdiff \| tree
2016-06-19	Cezary Czaplewski	correction for idihconstr_end_homo, no differ in wham now	commit \| commitdiff \| tree
2016-06-14	Cezary Czaplewski	multichain wham and cluster_wham use readpdb_template	commit \| commitdiff \| tree
2016-06-11	Cezary Czaplewski	correction to the last commit - cleaning of homo restraints	commit \| commitdiff \| tree
2016-06-10	Cezary Czaplewski	multichain wham ignores conf. energies>10E6 and speed...	commit \| commitdiff \| tree
2016-06-08	Cezary Czaplewski	single chain correction of dihedral homology restraints...	commit \| commitdiff \| tree
2016-06-08	Cezary Czaplewski	unres src_MD max_template=25	commit \| commitdiff \| tree
2016-05-25	Cezary Czaplewski	intel compiler option correction for wham/src-M	commit \| commitdiff \| tree
2016-05-19	Cezary Czaplewski	minim and preminim in cart for large proteins	commit \| commitdiff \| tree
2016-05-19	Cezary Czaplewski	start_from_models working with multichain	commit \| commitdiff \| tree
2016-05-19	Cezary Czaplewski	correction of dihedral homology restraints phi(i+3)	commit \| commitdiff \| tree
2016-05-12	Cezary Czaplewski	MaxT_h=36	commit \| commitdiff \| tree
2016-05-12	Cezary Czaplewski	the first working version of multichain homology	commit \| commitdiff \| tree
2016-05-10	Cezary Czaplewski	PARAM update ext	commit \| commitdiff \| tree
2016-05-10	Cezary Czaplewski	PARAM update ext	commit \| commitdiff \| tree
2016-05-10	Cezary Czaplewski	update of PARAM - new maxliq and ext for src-M parameters	commit \| commitdiff \| tree
2016-05-10	Cezary Czaplewski	updates from src_MD to src_MD-M for unres	commit \| commitdiff \| tree
2016-05-05	Cezary Czaplewski	dfa wham and cluster corrections	commit \| commitdiff \| tree
2016-05-05	Cezary Czaplewski	read2sigma in wham and cluster_wham	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	DIST2_CUT correction	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	next correction to last commit with DIST2_CUT	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	correction to last commit with DIST2_CUT	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	DIST2_CUT introduced for homology to remove restraints	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	ctest -DUNRES_MPIRUN=1 for tryton	commit \| commitdiff \| tree
2016-04-29	Cezary Czaplewski	sigma read from .sco without 0.5d0(rescore_tmp+0...	commit \| commitdiff \| tree
2016-04-28	Cezary Czaplewski	mremd with homology constrains can start each replica...	commit \| commitdiff \| tree
2016-04-28	Cezary Czaplewski	ctest for src-M are off	commit \| commitdiff \| tree
2016-04-27	Cezary Czaplewski	ctest for empty stat files	commit \| commitdiff \| tree
2016-04-27	Cezary Czaplewski	unres_pdb last dummy residue corrected as in prerelease	commit \| commitdiff \| tree
2016-04-27	Cezary Czaplewski	ctest copied from prerelease	commit \| commitdiff \| tree
2016-04-22	Cezary Czaplewski	cmake -DUNRES_DFA to switch on DFA in unres	commit \| commitdiff \| tree
2016-04-12	Cezary Czaplewski	constr_homol corrections in wham and cluster_wham to...	commit \| commitdiff \| tree
2016-04-12	Cezary Czaplewski	wham corrections	commit \| commitdiff \| tree
2016-04-12	Cezary Czaplewski	first and last GLY in seq gives correct energy in unres...	commit \| commitdiff \| tree
2016-03-18	Cezary Czaplewski	arcos = 0.5D0(PI-DSIGN(1.0D0,X)PI)	commit \| commitdiff \| tree
2016-03-16	Cezary Czaplewski	Adam's corrections to wham	commit \| commitdiff \| tree
2016-03-04	Cezary Czaplewski	Adam's changes to wham and cluster following previous...	commit \| commitdiff \| tree
2016-03-04	Cezary Czaplewski	Adam's changes to avoid wrong XG.. or ..GX sequence...	commit \| commitdiff \| tree
2016-03-03	Cezary Czaplewski	max_template instead of fix number 19 in wham and cluster	commit \| commitdiff \| tree
2016-03-03	Cezary Czaplewski	corrections to changes form nostromo	commit \| commitdiff \| tree
2016-03-03	Cezary Czaplewski	changes from nostromo	commit \| commitdiff \| tree
2016-02-25	Cezary Czaplewski	default iset in cluster_wham set to 1	commit \| commitdiff \| tree
2016-02-25	Cezary Czaplewski	some corrections to previous commit from nostromo	commit \| commitdiff \| tree
2016-02-25	Cezary Czaplewski	Adam's changes from nostromo to wham with homology	commit \| commitdiff \| tree
2016-02-17	Cezary Czaplewski	correction for homol_nset>1 and waga_homology(iset...	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	compilation of large cluster_wham with -mcmodel=medium...	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	compilation of large wham with -mcmodel=medium -shared...	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	correction to cluter_wham	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	cleaning (links and backup files)	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	wham with mpich2 (no aliasing) and new dimenstions	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	max_template=25	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	all CMakeLists.txt updated with corrected names and...	commit \| commitdiff \| tree
2016-01-28	Cezary Czaplewski	correction - adding ehomology_constr	commit \| commitdiff \| tree
2015-11-30	Cezary Czaplewski	Ehomology printout with PRINT_COMPON	commit \| commitdiff \| tree
2015-11-30	Cezary Czaplewski	timlim function ovrtim only on master and MPI_Bcast	commit \| commitdiff \| tree
2015-11-22	Cezary Czaplewski	Merge branch 'homology' of mmka.chem.univ.gda.pl:unres...	commit \| commitdiff \| tree
2015-11-22	Cezary Czaplewski	CONSTR_HOMOL in mutlichain, debug and output cleaning	commit \| commitdiff \| tree
2015-10-27	Cezary Czaplewski	printmat added to cmake	commit \| commitdiff \| tree
2015-10-27	Cezary Czaplewski	ENERGY_DEC printout works for ESTR	commit \| commitdiff \| tree
2015-10-26	Cezary Czaplewski	ENERGY_DEC printout works for ebend in E0LL2Y forcefield	commit \| commitdiff \| tree
2015-10-23	Cezary Czaplewski	preminim in multichain code	commit \| commitdiff \| tree
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