mmka.chem.univ.gda.pl Git - unres.git/history - source/unres/src_MD-M/energy_p_new

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

2017-03-10	Adam Sieradzan	Correction of D-AA to parmread	blob \| commitdiff
2017-02-21	Adam Sieradzan	introcuction of cavity term for pepgroup for nanosphere	blob \| commitdiff \| diff to current
2017-01-26	Adam Sieradzan	nanophere working	blob \| commitdiff \| diff to current
2017-01-23	Adam Sieradzan	nano part 3	blob \| commitdiff \| diff to current
2017-01-23	Adam Sieradzan	nano part2	blob \| commitdiff \| diff to current
2017-01-23	Adam Sieradzan	introduction nanosphere part 1	blob \| commitdiff \| diff to current
2017-01-12	Adam Sieradzan	correction in tube for parallel code	blob \| commitdiff \| diff to current
2017-01-10	Adam Sieradzan	dodanie parametrow do nanotube	blob \| commitdiff \| diff to current
2016-05-11	Adam Sieradzan	bug fix in energy src_MD-M	blob \| commitdiff \| diff to current
2016-05-09	Adam Sieradzan	change of shield sending and receiving buff in MPI	blob \| commitdiff \| diff to current
2016-05-09	Adam Sieradzan	bugfix in shield FGPROC>1	blob \| commitdiff \| diff to current
2016-04-21	Adam Sieradzan	debug off	blob \| commitdiff \| diff to current
2016-04-21	Adam Sieradzan	respa cleaning (my bug) and shielding MPI and previous...	blob \| commitdiff \| diff to current
2016-04-19	Adam Sieradzan	modyfication for tube	blob \| commitdiff \| diff to current
2016-04-01	Adam Sieradzan	AFM+tube+kcc	blob \| commitdiff \| diff to current
2016-03-30	Adam Sieradzan	introduction of infinite cylinder potential - currently...	blob \| commitdiff \| diff to current
2016-03-30	Adam Sieradzan	wham is prining energies; all "good" changes seems...	blob \| commitdiff \| diff to current
2016-03-08	Adam Sieradzan	bug fix after Ana and cluster lipid (still in progress)	blob \| commitdiff \| diff to current
2016-02-11	Adam Sieradzan	introduction of shielding to cluster DEBUG mode	blob \| commitdiff \| diff to current
2016-02-03	Adam Sieradzan	correction in wham and UNRES for lipid and correlation	blob \| commitdiff \| diff to current
2016-01-14	Adam Sieradzan	Merge branch 'AFM' of mmka:unres into AFM	blob \| commitdiff \| diff to current
2016-01-12	Adam Sieradzan	changes in wham	blob \| commitdiff \| diff to current
2016-01-03	Adam Liwo	New valence-torsionals completed	blob \| commitdiff \| diff to current
2015-12-11	Adam Sieradzan	changes in shielding	blob \| commitdiff \| diff to current
2015-12-02	Adam Sieradzan	correction in shield	blob \| commitdiff \| diff to current
2015-11-27	Adam Sieradzan	AFM cleaning with pgi compiler	blob \| commitdiff \| diff to current
2015-11-26	Adam Sieradzan	implementation of czybyszeb grad ok	blob \| commitdiff \| diff to current
2015-11-20	Adam Sieradzan	adding of Czybyshev part 1	blob \| commitdiff \| diff to current
2015-11-06	Adam Sieradzan	working gradient for shielding - even the fine grain...	blob \| commitdiff \| diff to current
2015-11-02	Adam Sieradzan	rozgrzebany shield	blob \| commitdiff \| diff to current
2015-10-21	Adam Sieradzan	sprawdzenie shieldingu	blob \| commitdiff \| diff to current
2015-09-29	Adam Sieradzan	Merge branch 'lipid' into AFM	blob \| commitdiff \| diff to current
2015-09-29	Adam Sieradzan	ESSENTIAL CHANGE - BUG FIX in ENERGY to have old Correl...	blob \| commitdiff \| diff to current
2015-09-22	Adam Sieradzan	working shielding	blob \| commitdiff \| diff to current
2015-09-08	Adam Sieradzan	Shielding part 2	blob \| commitdiff \| diff to current
2015-09-01	Adam Sieradzan	introduction of shielding effect (volume of overlap)	blob \| commitdiff \| diff to current
2015-08-06	Adam Sieradzan	Merge branch 'devel' into AFM	blob \| commitdiff \| diff to current
2015-08-06	Adam Sieradzan	first changes for shielding	blob \| commitdiff \| diff to current
2015-08-06	Adam Sieradzan	Merge branch 'AFM' into multichain	blob \| commitdiff \| diff to current
2015-08-06	Adam Sieradzan	intoduction of constant velocity for spring	blob \| commitdiff \| diff to current
2015-08-03	Adam Sieradzan	1) debug of Lorentzian like constrains in cluster 2...	blob \| commitdiff \| diff to current
2015-08-02	Adam Sieradzan	first introduction of valence constrains - not working yet	blob \| commitdiff \| diff to current
2015-07-31	Adam Sieradzan	introduction of different ftors for each site	blob \| commitdiff \| diff to current
2015-07-31	Adam Sieradzan	First trial to introduce steered MD non successful	blob \| commitdiff \| diff to current
2015-07-28	Adam Sieradzan	Intoduction Lorentizan like restrains to cluster	blob \| commitdiff \| diff to current
2015-07-21	Adam Sieradzan	WHAM for Lorentzian like constrains fixed - DEBUG OFF	blob \| commitdiff \| diff to current
2015-07-17	Adam Sieradzan	first attempt to indroduce AFM velocity	blob \| commitdiff \| diff to current
2015-07-06	Adam Sieradzan	Merge branch 'multichain' of mmka:unres into multichain	blob \| commitdiff \| diff to current
2015-07-06	Adam Sieradzan	intoduction of quartic restrains in multichain, bugfix...	blob \| commitdiff \| diff to current
2015-07-03	Adam Sieradzan	WeFold Lorentzian like potentials introduction	blob \| commitdiff \| diff to current
2015-06-30	rojas	Change in energy_p_new_barrier.F, in eelec, aorund...	blob \| commitdiff \| diff to current
2015-06-26	Adam Sieradzan	Changes suggested by Ana	blob \| commitdiff \| diff to current
2015-06-24	Dawid Jagiela	removed uninitialized ghalf from equation	blob \| commitdiff \| diff to current
2015-05-22	Pawel Krupa	Fixed bug in reading trisulfide potentials (atriss...	blob \| commitdiff \| diff to current
2015-04-17	Adam Sieradzan	Zaimplementowany AFM	blob \| commitdiff \| diff to current
2015-04-13	Adam Sieradzan	Introduction of SS to newcorr and SSS to src_MD-M	blob \| commitdiff \| diff to current
2015-03-19	Adam Sieradzan	chyba dzialajacy lipid	blob \| commitdiff \| diff to current
2015-03-18	Adam Sieradzan	Merge branch 'multichain' into lipid	blob \| commitdiff \| diff to current
2015-03-18	Adam Sieradzan	correction of correlation potentials	blob \| commitdiff \| diff to current
2015-03-18	Adam Sieradzan	poprawki w potencjalach	blob \| commitdiff \| diff to current
2015-03-16	Adam Sieradzan	drobne poprawki	blob \| commitdiff \| diff to current
2015-03-04	Adam Sieradzan	Merge branch 'multichain' of mmka:unres into lipid	blob \| commitdiff \| diff to current
2015-03-04	Adam Sieradzan	correction in multichain	blob \| commitdiff \| diff to current
2015-03-04	Adam Sieradzan	introduce lipid good grad wrong symplex	blob \| commitdiff \| diff to current
2015-02-24	Adam Sieradzan	Merge branch 'master' into multichain	blob \| commitdiff \| diff to current
2015-02-19	Adam Sieradzan	poprawki w ANG w src_MD-M	blob \| commitdiff \| diff to current
2015-02-10	Adam Sieradzan	wprowadzenie lipidow	blob \| commitdiff \| diff to current
2015-01-29	Adam Sieradzan	Introduction of lipid energy transfer	blob \| commitdiff \| diff to current
2014-12-17	Adam Sieradzan	Merge branch 'master' of mmka:unres	blob \| commitdiff \| diff to current
2014-12-17	Adam Sieradzan	Merge branch 'master' of mmka:unres into multichain	blob \| commitdiff \| diff to current
2014-12-11	Adam Liwo	Created binaries and fixed bugs when compiling single...	blob \| commitdiff \| diff to current
2014-11-06	Dawid Jagiela	1) changes for FindMPI macro in source/unres/src_MD_DFA	blob \| commitdiff \| diff to current
2014-11-05	Dawid Jagiela	fixed marge problem	blob \| commitdiff \| diff to current
2014-11-05	Dawid Jagiela	Merge branch 'prerelease-3.2.1' into devel	blob \| commitdiff \| diff to current
2014-07-24	Adam Kazimierz Sie...	After long DEBUG of energy function	blob \| commitdiff \| diff to current
2014-06-18	Cezary Czaplewski	Merge branch 'devel' of mmka:unres into devel	blob \| commitdiff \| diff to current
2014-06-18	Cezary Czaplewski	dyn-ss in MD-M	blob \| commitdiff \| diff to current
2014-06-17	Adam Kazimierz Sie...	dalej wylaczona diagnostyka	blob \| commitdiff \| diff to current
2014-06-17	Adam Kazimierz Sie...	wylacznie diagnostyki	blob \| commitdiff \| diff to current
2014-05-25	Adam Kazimierz Sie...	zmiany, wylaczenie diagnostyki, dzialajacy WHAM	blob \| commitdiff \| diff to current
2014-05-12	Adam Sieradzan	po przyspieszeniu przed checkgradem i sympcheckiem	blob \| commitdiff \| diff to current
2014-05-08	Adam Sieradzan	Adjusted energy file (small improvement)	blob \| commitdiff \| diff to current
2014-05-01	Adam Sieradzan	polepszenie wydajnosci algorytmu PBC	blob \| commitdiff \| diff to current
2014-02-24	Adam Sieradzan	Working gradient for PBC	blob \| commitdiff \| diff to current
2014-02-17	Adam Sieradzan	The wrong one gradient compontent...	blob \| commitdiff \| diff to current
2014-02-08	Adam Sieradzan	zmiany w galezi multichain	blob \| commitdiff \| diff to current
2014-01-29	Adam Sieradzan	DO zmiany czytanie pisanie i cutoff	blob \| commitdiff \| diff to current
2013-11-18	Adam Sieradzan	dzialajacy gradient	blob \| commitdiff \| diff to current
2013-11-14	Adam Sieradzan	Dzialajacy gradient dla reszt 13 i 7	blob \| commitdiff \| diff to current
2013-11-14	Adam Sieradzan	zabezpieczenie przedczarkowe	blob \| commitdiff \| diff to current
2013-11-05	Adam Sieradzan	pierwsza proba merga devela do adasko	blob \| commitdiff \| diff to current
2013-09-02	Cezary Czaplewski	dynamic disulfides in multichain	blob \| commitdiff \| diff to current
2013-08-31	Adam Kazimierz Sie...	1)Clean-up 2)making similar src_MD and its multichain...	blob \| commitdiff \| diff to current
2013-07-16	Adam Sieradzan	NIE PEWNE ZMIANY ZWERYFIKUJ!!	blob \| commitdiff \| diff to current
2013-02-18	Adam Liwo	8/11/12 by Adam: fixed disulfide bridge problems	blob \| commitdiff \| diff to current
2013-02-18	Adam Liwo	8/11/12 by Adam: fixed disulfide bridge problems	blob \| commitdiff \| diff to current
2012-12-18	Adam Sieradzan	Usuniecie diagnostyki	blob \| commitdiff \| diff to current
2012-12-06	Adam Sieradzan	bugfix w whamie w parmreadzie	blob \| commitdiff \| diff to current
2012-12-06	Adam Sieradzan	bugfix przekroczenia granic	blob \| commitdiff \| diff to current
2012-12-03	Andrei Niadzvedtski	Zmiana w wham-m dla pola Yi	blob \| commitdiff \| diff to current
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