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ctest checkgrad ref ene and limits
[unres.git] / source /
2017-03-04 Cezary Czaplewskictest ene multichain tree | commitdiff
2017-03-03 Cezary Czaplewskictest too large output from some tests tree | commitdiff
2017-03-03 Cezary Czaplewskictest multichain tree | commitdiff
2017-03-02 Cezary Czaplewskictest wham cluster tree | commitdiff
2017-02-28 Cezary Czaplewskictest dfa and homology tree | commitdiff
2017-02-27 Cezary Czaplewskictest corrections tree | commitdiff
2017-02-27 Cezary Czaplewskictest checkgrad added tree | commitdiff
2017-02-27 Cezary Czaplewski checkgrad after minim with return code <> 4 tree | commitdiff
2017-02-24 Cezary Czaplewskicluster wham src-M corrections to match unres energy tree | commitdiff
2017-02-24 Cezary Czaplewskiwham src-M corrections to match unres energy tree | commitdiff
2017-02-23 Cezary Czaplewskicheckgrad_inc added to input for checkgrad cart tree | commitdiff
2017-02-23 Cezary Czaplewskihomology dihederal i-3 gradient correction src_MD tree | commitdiff
2017-02-22 Cezary Czaplewskihomology dihederal i-3 gradient correction tree | commitdiff
2017-02-22 Cezary Czaplewskifix checkgrad usampl conflict with homology tree | commitdiff
2017-02-22 Cezary Czaplewskicorrections to numerical and sccor analytical gradient tree | commitdiff
2017-02-16 Cezary Czaplewskienergy of unres src_MD-M match prerelease tree | commitdiff
2016-09-14 Cezary Czaplewskiincrease to 20 max nset waga_homology(20) tree | commitdiff
2016-09-13 Cezary CzaplewskiHOMOL_NSET in wham input keyword correction tree | commitdiff
2016-08-24 Cezary CzaplewskiLorentzian restraints on distances in cluster_wham tree | commitdiff
2016-08-24 Cezary CzaplewskiLorentzian restraints on distances in wham tree | commitdiff
2016-08-23 Cezary CzaplewskiLorenz restraints on distances tree | commitdiff
2016-07-04 Cezary Czaplewskimultichain debug print removed (no fort.2 file) tree | commitdiff
2016-07-04 Cezary Czaplewskimultichain maxres=1000 tree | commitdiff
2016-06-26 Cezary Czaplewskiwham also in single chain ignores conf. energies>10E6 tree | commitdiff
2016-06-19 Cezary Czaplewskicorrection for idihconstr_end_homo, no differ in wham now tree | commitdiff
2016-06-14 Cezary Czaplewskimultichain wham and cluster_wham use readpdb_template tree | commitdiff
2016-06-11 Cezary Czaplewskicorrection to the last commit - cleaning of homo restraints tree | commitdiff
2016-06-10 Cezary Czaplewskimultichain wham ignores conf. energies>10E6 and speed... tree | commitdiff
2016-06-08 Cezary Czaplewskisingle chain correction of dihedral homology restraints... tree | commitdiff
2016-06-08 Cezary Czaplewskiunres src_MD max_template=25 tree | commitdiff
2016-05-25 Cezary Czaplewskiintel compiler option correction for wham/src-M tree | commitdiff
2016-05-19 Cezary Czaplewskiminim and preminim in cart for large proteins tree | commitdiff
2016-05-19 Cezary Czaplewskistart_from_models working with multichain tree | commitdiff
2016-05-19 Cezary Czaplewskicorrection of dihedral homology restraints phi(i+3) tree | commitdiff
2016-05-12 Cezary CzaplewskiMaxT_h=36 tree | commitdiff
2016-05-12 Cezary Czaplewskithe first working version of multichain homology tree | commitdiff
2016-05-10 Cezary Czaplewskiupdates from src_MD to src_MD-M for unres tree | commitdiff
2016-05-05 Cezary Czaplewskidfa wham and cluster corrections tree | commitdiff
2016-05-05 Cezary Czaplewskiread2sigma in wham and cluster_wham tree | commitdiff
2016-04-29 Cezary CzaplewskiDIST2_CUT correction tree | commitdiff
2016-04-29 Cezary Czaplewskinext correction to last commit with DIST2_CUT tree | commitdiff
2016-04-29 Cezary Czaplewskicorrection to last commit with DIST2_CUT tree | commitdiff
2016-04-29 Cezary CzaplewskiDIST2_CUT introduced for homology to remove restraints tree | commitdiff
2016-04-29 Cezary Czaplewskictest -DUNRES_MPIRUN=1 for tryton tree | commitdiff
2016-04-29 Cezary Czaplewskisigma read from *.sco without 0.5d0*(rescore_tmp+0... tree | commitdiff
2016-04-28 Cezary Czaplewskimremd with homology constrains can start each replica... tree | commitdiff
2016-04-28 Cezary Czaplewskictest for src-M are off tree | commitdiff
2016-04-27 Cezary Czaplewskiunres_pdb last dummy residue corrected as in prerelease tree | commitdiff
2016-04-27 Cezary Czaplewskictest copied from prerelease tree | commitdiff
2016-04-22 Cezary Czaplewskicmake -DUNRES_DFA to switch on DFA in unres tree | commitdiff
2016-04-12 Cezary Czaplewskiconstr_homol corrections in wham and cluster_wham to... tree | commitdiff
2016-04-12 Cezary Czaplewskiwham corrections tree | commitdiff
2016-04-12 Cezary Czaplewskifirst and last GLY in seq gives correct energy in unres... tree | commitdiff
2016-03-18 Cezary Czaplewskiarcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI) tree | commitdiff
2016-03-16 Cezary CzaplewskiAdam's corrections to wham tree | commitdiff
2016-03-04 Cezary CzaplewskiAdam's changes to wham and cluster following previous... tree | commitdiff
2016-03-04 Cezary CzaplewskiAdam's changes to avoid wrong XG.. or ..GX sequence... tree | commitdiff
2016-03-03 Cezary Czaplewskimax_template instead of fix number 19 in wham and cluster tree | commitdiff
2016-03-03 Cezary Czaplewskicorrections to changes form nostromo tree | commitdiff
2016-03-03 Cezary Czaplewskichanges from nostromo tree | commitdiff
2016-02-25 Cezary Czaplewskidefault iset in cluster_wham set to 1 tree | commitdiff
2016-02-25 Cezary Czaplewskisome corrections to previous commit from nostromo tree | commitdiff
2016-02-25 Cezary CzaplewskiAdam's changes from nostromo to wham with homology tree | commitdiff
2016-02-17 Cezary Czaplewskicorrection for homol_nset>1 and waga_homology(iset... tree | commitdiff
2016-01-28 Cezary Czaplewskicompilation of large cluster_wham with -mcmodel=medium... tree | commitdiff
2016-01-28 Cezary Czaplewskicompilation of large wham with -mcmodel=medium -shared... tree | commitdiff
2016-01-28 Cezary Czaplewskicorrection to cluter_wham tree | commitdiff
2016-01-28 Cezary Czaplewskicleaning (links and backup files) tree | commitdiff
2016-01-28 Cezary Czaplewski wham with mpich2 (no aliasing) and new dimenstions tree | commitdiff
2016-01-28 Cezary Czaplewskimax_template=25 tree | commitdiff
2016-01-28 Cezary Czaplewski all CMakeLists.txt updated with corrected names and... tree | commitdiff
2016-01-28 Cezary Czaplewskicorrection - adding ehomology_constr tree | commitdiff
2015-11-30 Cezary CzaplewskiEhomology printout with PRINT_COMPON tree | commitdiff
2015-11-30 Cezary Czaplewskitimlim function ovrtim only on master and MPI_Bcast tree | commitdiff
2015-11-22 Cezary CzaplewskiMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-11-22 Cezary CzaplewskiCONSTR_HOMOL in mutlichain, debug and output cleaning tree | commitdiff
2015-10-27 Cezary Czaplewskiprintmat added to cmake tree | commitdiff
2015-10-27 Cezary CzaplewskiENERGY_DEC printout works for ESTR tree | commitdiff
2015-10-26 Cezary CzaplewskiENERGY_DEC printout works for ebend in E0LL2Y forcefield tree | commitdiff
2015-10-23 Cezary Czaplewskipreminim in multichain code tree | commitdiff
2015-10-20 Cezary Czaplewskichanges to avoid problems with MPI_Scatterv in mpich2... tree | commitdiff
2015-10-20 Cezary CzaplewskiAdasko's changes to ebend tree | commitdiff
2015-10-08 Cezary Czaplewskienergy_dec works with etors_d tree | commitdiff
2015-10-06 Cezary Czaplewskiunres src_MD-M from branch Multichain tree | commitdiff
2015-09-30 Cezary Czaplewskicmake is working for cluster_unres tree | commitdiff
2015-09-30 Adam LiwoMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-09-30 Adam LiwoAdded main_clust.F tree | commitdiff
2015-09-30 Cezary CzaplewskiMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-09-30 Cezary Czaplewskicutoff for dfa beta formation to speed up calculations tree | commitdiff
2015-09-15 Adam LiwoAdded newly created cluster exe and makefile tree | commitdiff
2015-08-11 Adam LiwoMinor change in unres-cluster DIMENSIONS tree | commitdiff
2015-08-11 Adam LiwoCluster/unres modified to read MD coordinates in CX... tree | commitdiff
2015-08-01 Adam LiwoMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-08-01 Cezary Czaplewskiread2sigma - now without this option code works as... tree | commitdiff
2015-07-31 Adam Liwopulled readrtns tree | commitdiff
2015-07-31 Cezary Czaplewskirestoring read2sigma code after wrong merge tree | commitdiff
2015-07-31 Cezary CzaplewskiMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-07-31 Cezary Czaplewskinew format of read2sigma *sco files (res number in... tree | commitdiff
2015-07-31 Adam LiwoMerge branch 'homology' of mmka.chem.univ.gda.pl:unres... tree | commitdiff
2015-07-31 Adam LiwoBy AL: fixed FGPROCS>1 problem in HMREMD; iset passed... tree | commitdiff
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UNRESPACK 3.x