2019-09-30 |
Adam Sieradzan | bug fix for nares |
tree | commitdiff |
2019-09-16 |
Adam Sieradzan | critical bugfix for nucleic sequence reading |
tree | commitdiff |
2019-08-14 |
Adam Sieradzan | fix not working still problem in large maxmin |
tree | commitdiff |
2019-08-14 |
Adam Sieradzan | barrier for receive |
tree | commitdiff |
2019-08-14 |
Adam Sieradzan | trial of sync MREMD for minimization |
tree | commitdiff |
2019-08-12 |
Adam Sieradzan | corrected generation of random conformation for multichain |
tree | commitdiff |
2019-08-06 |
Adam Sieradzan | correction in gen_rand |
tree | commitdiff |
2019-08-06 |
Adam Sieradzan | correction of gen_rand_conf and preminim |
tree | commitdiff |
2019-07-11 |
Adam Sieradzan | critical bugfix for rand_conf multichain |
tree | commitdiff |
2019-06-07 |
Adam Sieradzan | critical bugfix NARES_UNRES interface |
tree | commitdiff |
2019-06-06 |
Adam Sieradzan | wham debug on for NARES |
tree | commitdiff |
2019-02-20 |
Adam Sieradzan | changes in parameters |
tree | commitdiff |
2019-01-30 |
Adam Sieradzan | changes in wham and cluser + cutoff corr |
tree | commitdiff |
2018-11-21 |
Adam Sieradzan | fix in iio_conf |
tree | commitdiff |
2018-11-21 |
Adam Sieradzan | small bugfix in readpdb |
tree | commitdiff |
2018-11-21 |
Adam Sieradzan | adding Debey screening and old torsion parm |
tree | commitdiff |
2018-11-08 |
Adam Sieradzan | debug off |
tree | commitdiff |
2018-11-06 |
Adam Sieradzan | DEbug off |
tree | commitdiff |
2018-11-06 |
Adam Sieradzan | bug fix in corr4 |
tree | commitdiff |
2018-11-05 |
Adam Sieradzan | criticall bug fix in energy |
tree | commitdiff |
2018-10-16 |
Adam Sieradzan | changes in parameters set due to large accelatetions... |
tree | commitdiff |
2018-10-09 |
Adam Sieradzan | NEW CORR added to UNRES4 |
tree | commitdiff |
2018-10-03 |
Adam Sieradzan | -2 charge for phosphorylatated |
tree | commitdiff |
2018-09-27 |
Adam Sieradzan | introduction of PBC to prot_cat |
tree | commitdiff |
2018-09-19 |
Adam Sieradzan | changes in lip parm and energy |
tree | commitdiff |
2018-05-07 |
Adam Sieradzan | renamining + shielding parallel |
tree | commitdiff |
2018-05-03 |
Adam Sieradzan | correction for gfortran |
tree | commitdiff |
2018-05-02 |
Adam Sieradzan | BUG found in SC-SC grad and FGPROC>1 |
tree | commitdiff |
2018-05-02 |
Adam Sieradzan | MPI shield |
tree | commitdiff |
2018-04-30 |
Adam Sieradzan | Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4... |
tree | commitdiff |
2018-04-30 |
Adam Sieradzan | changes in shielding |
tree | commitdiff |
2018-04-18 |
Emilia Lubecka | added preminim |
tree | commitdiff |
2018-04-06 |
Emilia Lubecka | changes for added xdrfpdb |
tree | commitdiff |
2018-04-04 |
Adam Sieradzan | Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4... |
tree | commitdiff |
2018-04-04 |
Adam Sieradzan | extension tu fosforylated potentials |
tree | commitdiff |
2018-03-28 |
Emilia Lubecka | constr_dist problem fixed |
tree | commitdiff |
2018-03-23 |
Adam Sieradzan | Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4... |
tree | commitdiff |
2018-03-23 |
Adam Sieradzan | changes for phosphorylated amino-acid |
tree | commitdiff |
2018-02-15 |
Emilia Lubecka | debugging 5Dia |
tree | commitdiff |
2018-02-06 |
Emilia Lubecka | newest dihed constr added |
tree | commitdiff |
2018-02-06 |
Adam Sieradzan | critial bugfix for extconf |
tree | commitdiff |
2018-02-05 |
Adam Sieradzan | corrrection in energies (no trash) |
tree | commitdiff |
2018-01-30 |
Adam Sieradzan | CB to O3 change |
tree | commitdiff |
2018-01-30 |
Adam Sieradzan | changes to debug |
tree | commitdiff |
2018-01-29 |
Adam Sieradzan | DEBUG MODE ON segmentation fault |
tree | commitdiff |
2018-01-29 |
Adam Sieradzan | debug changes |
tree | commitdiff |
2018-01-29 |
Adam Sieradzan | changes in wham and unres |
tree | commitdiff |
2018-01-11 |
Adam Sieradzan | Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4... |
tree | commitdiff |
2018-01-11 |
Adam Sieradzan | correction in returnbox |
tree | commitdiff |
2018-01-09 |
Emilia Lubecka | Fivediag debugg |
tree | commitdiff |
2018-01-04 |
Adam Sieradzan | correct in readpdb and in fcopy allocate |
tree | commitdiff |
2017-12-28 |
Adam Sieradzan | in debug mode on |
tree | commitdiff |
2017-12-19 |
Adam Sieradzan | critical bug in set_matrices |
tree | commitdiff |
2017-12-19 |
Adam Sieradzan | some commit |
tree | commitdiff |
2017-12-12 |
Adam Sieradzan | parallel ions |
tree | commitdiff |
2017-11-30 |
Adam Sieradzan | psuedo finegraining for UCGM |
tree | commitdiff |
2017-11-30 |
Adam Sieradzan | correction in MREMD NPROC and writing and reading ... |
tree | commitdiff |
2017-11-29 |
Adam Sieradzan | working peptide-phosphate |
tree | commitdiff |
2017-11-27 |
Adam Sieradzan | working side-chain phosphate |
tree | commitdiff |
2017-11-22 |
Adam Sieradzan | working base with peptide group |
tree | commitdiff |
2017-11-05 |
Adam Sieradzan | working SC-base energy |
tree | commitdiff |
2017-09-29 |
Adam Sieradzan | working microcanonical for CA2+ protein |
tree | commitdiff |
2017-08-18 |
Adam Sieradzan | correction of gamsc |
tree | commitdiff |
2017-08-18 |
Adam Sieradzan | working microcanonical |
tree | commitdiff |
2017-08-17 |
Adam Sieradzan | correction for if; microcanonical working |
tree | commitdiff |
2017-08-17 |
Adam Sieradzan | MD changes micorcanononical not working |
tree | commitdiff |
2017-08-16 |
Adam Sieradzan | working gradient |
tree | commitdiff |
2017-08-11 |
Adam Sieradzan | energi calculation working (no weights!) |
tree | commitdiff |
2017-08-11 |
Adam Sieradzan | working ESBLOC |
tree | commitdiff |
2017-08-09 |
Adam Sieradzan | workink EVDW i EES for PP,SB,PSB- warning energies... |
tree | commitdiff |
2017-08-06 |
Adam Sieradzan | working torsional |
tree | commitdiff |
2017-08-06 |
Adam Sieradzan | adding ebend_nucl to UCGM+some further reading |
tree | commitdiff |
2017-08-04 |
Adam Sieradzan | Merge branch 'devel' into UCGM |
tree | commitdiff |
2017-08-04 |
Adam Sieradzan | debug for etube for too long wheightcard |
tree | commitdiff |
2017-08-03 |
Adam Sieradzan | split matrices working reading pdb |
tree | commitdiff |
2017-08-02 |
Adam Sieradzan | reading from extended mutliple sequence |
tree | commitdiff |
2017-08-01 |
Adam Sieradzan | The itype(;) extension to itype(:,:) |
tree | commitdiff |
2017-07-31 |
Adam Sieradzan | triss; AFM; Lorentz restrains included -debug might... |
tree | commitdiff |
2017-07-25 |
Adam Sieradzan | zmiany w MD |
tree | commitdiff |
2017-07-14 |
Adam Sieradzan | corrected rst file |
tree | commitdiff |
2017-07-14 |
Adam Sieradzan | working nano |
tree | commitdiff |
2017-07-07 |
Adam Sieradzan | working gradient for lipid and shielding |
tree | commitdiff |
2017-07-06 |
Adam Sieradzan | working energy for shield and lipid wrong gradient |
tree | commitdiff |
2017-05-04 |
Adam Sieradzan | working PBC |
tree | commitdiff |
2017-04-29 |
Adam Sieradzan | energy fr PBC workin ene,grad,symp_chek OK, for respa... |
tree | commitdiff |
2017-04-28 |
Adam Sieradzan | Gradient correct, 180deg problem unresolved |
tree | commitdiff |
2017-04-27 |
Adam Sieradzan | working gradient for ecorr (wcorrh) |
tree | commitdiff |
2017-04-27 |
Adam Sieradzan | changes for ees working (no split mode) |
tree | commitdiff |
2017-04-26 |
Adam Sieradzan | bug fix for vdwpp, vdwpp workin, wscp not working in... |
tree | commitdiff |
2017-04-26 |
Adam Sieradzan | working gradient for WSCP (no -respa only) |
tree | commitdiff |
2017-04-25 |
Adam Sieradzan | changes needed for respa for evdw |
tree | commitdiff |
2017-04-25 |
Adam Sieradzan | PBC working for EGB (only) |
tree | commitdiff |
2017-04-20 |
Emilia Lubecka | range of arrays: MaxProcs to NProcs |
tree | commitdiff |
2017-04-20 |
Emilia Lubecka | corrections of max... ranges of arrays |
tree | commitdiff |
2017-04-19 |
Adam Liwo | Removed the obsolete histent array from WHAM |
tree | commitdiff |
2017-04-17 |
Adam Liwo | In UNRES: added read/write d_c(0,:) and d_t(0,:) in... |
tree | commitdiff |
2017-04-14 |
Cezary Czaplewski | NEWGRAD added to unres Makefile and UNRES_NEWGRAD to... |
tree | commitdiff |
2017-03-10 |
Emilia Lubecka | small cleaning |
tree | commitdiff |
2017-02-23 |
Cezary Czaplewski | numerical gradient delta 10e-4 |
tree | commitdiff |
2017-02-17 |
Cezary Czaplewski | etor & etor_d multichain match prerelease |
tree | commitdiff |
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