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

[unres4.git] / source / unres / energy.f90

2018-05-02	Adam Sieradzan	MPI shield	blob \| commitdiff
2018-04-30	Adam Sieradzan	changes in shielding	blob \| commitdiff \| diff to current
2018-04-04	Adam Sieradzan	extension tu fosforylated potentials	blob \| commitdiff \| diff to current
2018-03-28	Emilia Lubecka	constr_dist problem fixed	blob \| commitdiff \| diff to current
2018-03-23	Adam Sieradzan	Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4...	blob \| commitdiff \| diff to current
2018-03-23	Adam Sieradzan	changes for phosphorylated amino-acid	blob \| commitdiff \| diff to current
2018-02-15	Emilia Lubecka	debugging 5Dia	blob \| commitdiff \| diff to current
2018-02-06	Emilia Lubecka	newest dihed constr added	blob \| commitdiff \| diff to current
2018-01-29	Adam Sieradzan	debug changes	blob \| commitdiff \| diff to current
2018-01-29	Adam Sieradzan	changes in wham and unres	blob \| commitdiff \| diff to current
2018-01-11	Adam Sieradzan	correction in returnbox	blob \| commitdiff \| diff to current
2018-01-04	Adam Sieradzan	correct in readpdb and in fcopy allocate	blob \| commitdiff \| diff to current
2017-12-28	Adam Sieradzan	in debug mode on	blob \| commitdiff \| diff to current
2017-12-19	Adam Sieradzan	critical bug in set_matrices	blob \| commitdiff \| diff to current
2017-12-12	Adam Sieradzan	parallel ions	blob \| commitdiff \| diff to current
2017-11-30	Adam Sieradzan	psuedo finegraining for UCGM	blob \| commitdiff \| diff to current
2017-11-30	Adam Sieradzan	correction in MREMD NPROC and writing and reading ...	blob \| commitdiff \| diff to current
2017-11-29	Adam Sieradzan	working peptide-phosphate	blob \| commitdiff \| diff to current
2017-11-27	Adam Sieradzan	working side-chain phosphate	blob \| commitdiff \| diff to current
2017-11-22	Adam Sieradzan	working base with peptide group	blob \| commitdiff \| diff to current
2017-11-05	Adam Sieradzan	working SC-base energy	blob \| commitdiff \| diff to current
2017-09-29	Adam Sieradzan	working microcanonical for CA2+ protein	blob \| commitdiff \| diff to current
2017-08-18	Adam Sieradzan	working microcanonical	blob \| commitdiff \| diff to current
2017-08-16	Adam Sieradzan	working gradient	blob \| commitdiff \| diff to current
2017-08-11	Adam Sieradzan	energi calculation working (no weights!)	blob \| commitdiff \| diff to current
2017-08-11	Adam Sieradzan	working ESBLOC	blob \| commitdiff \| diff to current
2017-08-09	Adam Sieradzan	workink EVDW i EES for PP,SB,PSB- warning energies...	blob \| commitdiff \| diff to current
2017-08-06	Adam Sieradzan	working torsional	blob \| commitdiff \| diff to current
2017-08-06	Adam Sieradzan	adding ebend_nucl to UCGM+some further reading	blob \| commitdiff \| diff to current
2017-08-04	Adam Sieradzan	Merge branch 'devel' into UCGM	blob \| commitdiff \| diff to current
2017-08-04	Adam Sieradzan	debug for etube for too long wheightcard	blob \| commitdiff \| diff to current
2017-08-03	Adam Sieradzan	split matrices working reading pdb	blob \| commitdiff \| diff to current
2017-08-02	Adam Sieradzan	reading from extended mutliple sequence	blob \| commitdiff \| diff to current
2017-08-01	Adam Sieradzan	The itype(;) extension to itype(:,:)	blob \| commitdiff \| diff to current
2017-07-31	Adam Sieradzan	triss; AFM; Lorentz restrains included -debug might...	blob \| commitdiff \| diff to current
2017-07-14	Adam Sieradzan	working nano	blob \| commitdiff \| diff to current
2017-07-07	Adam Sieradzan	working gradient for lipid and shielding	blob \| commitdiff \| diff to current
2017-07-06	Adam Sieradzan	working energy for shield and lipid wrong gradient	blob \| commitdiff \| diff to current
2017-04-29	Adam Sieradzan	energy fr PBC workin ene,grad,symp_chek OK, for respa...	blob \| commitdiff \| diff to current
2017-04-28	Adam Sieradzan	Gradient correct, 180deg problem unresolved	blob \| commitdiff \| diff to current
2017-04-27	Adam Sieradzan	working gradient for ecorr (wcorrh)	blob \| commitdiff \| diff to current
2017-04-27	Adam Sieradzan	changes for ees working (no split mode)	blob \| commitdiff \| diff to current
2017-04-26	Adam Sieradzan	bug fix for vdwpp, vdwpp workin, wscp not working in...	blob \| commitdiff \| diff to current
2017-04-26	Adam Sieradzan	working gradient for WSCP (no -respa only)	blob \| commitdiff \| diff to current
2017-04-25	Adam Sieradzan	changes needed for respa for evdw	blob \| commitdiff \| diff to current
2017-04-25	Adam Sieradzan	PBC working for EGB (only)	blob \| commitdiff \| diff to current
2017-04-20	Emilia Lubecka	corrections of max... ranges of arrays	blob \| commitdiff \| diff to current
2017-04-14	Cezary Czaplewski	NEWGRAD added to unres Makefile and UNRES_NEWGRAD to...	blob \| commitdiff \| diff to current
2017-03-10	Emilia Lubecka	small cleaning	blob \| commitdiff \| diff to current
2017-02-23	Cezary Czaplewski	numerical gradient delta 10e-4	blob \| commitdiff \| diff to current
2017-02-17	Cezary Czaplewski	etor & etor_d multichain match prerelease	blob \| commitdiff \| diff to current
2017-02-16	Cezary Czaplewski	energy match prerelease from old unres	blob \| commitdiff \| diff to current
2016-12-15	Emilia Lubecka	popr. tab w sum_gradient	blob \| commitdiff \| diff to current
2016-10-14	Cezary Czaplewski	unres_package_Oct_2016 from emilial	blob \| commitdiff \| diff to current
2015-07-17	Adam Sieradzan	bug fix in SCcorr gradient release	blob \| commitdiff \| diff to current
2015-07-15	Dawid Jagieła	added v4.0 sources v4.0	blob \| commitdiff \| diff to current

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