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numerical gradient delta 10e-4
[unres.git] / source /
2017-02-22 Cezary Czaplewskinumerical gradient delta 10e-4 tree | commitdiff
2016-06-20 Cezary Czaplewskicmake multichain wham cluster_wham -mcmodel=medium tree | commitdiff
2016-05-26 Cezary Czaplewskicmake and ctest corrections for mpi and srun tree | commitdiff
2016-05-17 Cezary Czaplewskicmake changes for pgf90 tree | commitdiff
2016-05-15 Pawel KrupaSmall fixes in dimensions for memory in piasek. tree | commitdiff
2016-05-15 Pawel KrupaCluster-M structure and maximum residue changes. tree | commitdiff
2016-05-15 Pawel KrupaExtended maximum residue number and number of temperatures. tree | commitdiff
2016-05-14 Pawel KrupaMemory overflow correction. tree | commitdiff
2016-05-14 Pawel KrupaNumber of temperatures in WHAM changed from 32 to 36... tree | commitdiff
2016-04-28 Cezary Czaplewskictest -DUNRES_MPIRUN=1 for tryton tree | commitdiff
2016-04-28 Cezary Czaplewskicmake -mcmodel=medium for gfortran wham and cluster_wham tree | commitdiff
2016-04-27 Pawel KrupaAdded maxlik potentials for CASP12 and protein dimensio... tree | commitdiff
2016-04-25 Cezary CzaplewskiAIX xdrfint_ tree | commitdiff
2016-04-25 Cezary Czaplewskictest correct path for xdrf2* tools tree | commitdiff
2016-04-25 Cezary Czaplewskictest on cray with srun all tests tree | commitdiff
2016-04-25 Cezary Czaplewskictest on cray with srun tree | commitdiff
2016-04-22 Cezary Czaplewskictest csa for E0LL2Y tree | commitdiff
2016-04-18 Cezary Czaplewskictest works with lam mpi tree | commitdiff
2016-04-01 Cezary Czaplewskifirst and last GLY in seq gives correct energy in unres... tree | commitdiff
2016-04-01 Cezary Czaplewski1st GLY in seq gives correct energy in unres and wham tree | commitdiff
2016-03-24 Cezary Czaplewskictest the first static disulfide test ene/min cart tree | commitdiff
2016-03-24 Cezary Czaplewskicluster_wham src-M agrees with src for single chain tree | commitdiff
2016-03-24 Cezary Czaplewskictest wham and cluster_wham correction tree | commitdiff
2016-03-23 Cezary Czaplewskiwham & cluster_wham energy correction to match unres... tree | commitdiff
2016-03-23 Cezary Czaplewskiwham thermal format $ correction for gfortran tree | commitdiff
2016-03-22 Cezary Czaplewskiimax0 replaced with max0 tree | commitdiff
2016-03-22 Cezary Czaplewskictest multichain protein-peptide complex tree | commitdiff
2016-03-22 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2016-03-22 Cezary Czaplewskienergy_dec for esccor and some other debug printout tree | commitdiff
2016-03-18 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2016-03-18 Cezary Czaplewskiarcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI) tree | commitdiff
2016-03-17 Cezary CzaplewskiAdam's corrections to wham from homology branch tree | commitdiff
2016-03-15 Cezary Czaplewskisrc_MIN sum_gradient from src_MD tree | commitdiff
2016-03-15 Cezary Czaplewskinosearchsc in src_MIN as in other versions tree | commitdiff
2016-03-15 Cezary Czaplewskisrc_MIN eback_sc_corr do intertyp=1,3 tree | commitdiff
2016-03-15 Cezary Czaplewskictest added ene tests with FGPROCS=1 tree | commitdiff
2016-03-14 Cezary Czaplewskilast corrections copied to src_MD-M tree | commitdiff
2016-03-14 Cezary Czaplewskicorretion .ge.-pi instead of .gt.-pi in intcartderiv tree | commitdiff
2016-03-14 Cezary Czaplewskieback_sc_corr do intertyp=1,3 tree | commitdiff
2016-03-12 Cezary Czaplewskictest ENE changed to minimize unres_pdb structure tree | commitdiff
2016-03-11 Cezary Czaplewskictest cluster int for csa output tree | commitdiff
2016-03-11 Cezary Czaplewskicmake corrections to unres/src_MIN tree | commitdiff
2016-03-10 Cezary Czaplewskicorrections to unres src_MIN tree | commitdiff
2016-03-10 Cezary Czaplewskictest unres src_MIN and changes for the same energy... tree | commitdiff
2016-03-10 Cezary Czaplewskictest cluster_wham src-M tree | commitdiff
2016-03-10 Cezary Czaplewskictest cluster_wham tree | commitdiff
2016-03-10 Cezary Czaplewskicleaning of cluster_wham tree | commitdiff
2016-03-10 Cezary Czaplewskicorrection after cherry-pick and merge in last commit tree | commitdiff
2016-03-10 Cezary CzaplewskiAdam's changes to wham and cluster following previous... tree | commitdiff
2016-03-10 Cezary Czaplewskicorrections to cluster_wham tree | commitdiff
2016-03-10 Cezary Czaplewskiwham src-M correction to make it working tree | commitdiff
2016-03-10 Cezary Czaplewskicorrection to previous commit again tree | commitdiff
2016-03-10 Cezary Czaplewskicorrection to previous commit tree | commitdiff
2016-03-10 Cezary Czaplewskictest wham in src-M tree | commitdiff
2016-03-10 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2016-03-10 Cezary Czaplewskictest wham tree | commitdiff
2016-03-10 Cezary Czaplewskirevert DIMENSIONS corrected maxterm_sccor=6 tree | commitdiff
2016-03-10 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2016-03-10 Cezary Czaplewskiwham cmake ifort options for larger data tree | commitdiff
2016-03-10 Cezary CzaplewskiDIMENSIONS corrected maxterm_sccor=20 tree | commitdiff
2016-03-09 Cezary Czaplewskictest update for src_MD-M test to match src_MD tree | commitdiff
2016-03-09 Cezary Czaplewskictest corrections to mpi script and remd test tree | commitdiff
2016-03-09 Cezary Czaplewskictest for remd tree | commitdiff
2016-03-09 Cezary Czaplewskiminimization in internal coordinates works in src_MD-M tree | commitdiff
2016-03-09 Cezary Czaplewskictest correction to previous commit tree | commitdiff
2016-03-09 Cezary Czaplewskictest for Nose-Hoover removed from srcMD-M tree | commitdiff
2016-03-08 Cezary Czaplewskicorrections to src_MD-M for the same energy as src_MD tree | commitdiff
2016-03-08 Cezary Czaplewskictest for src_MD-M copied from src_MD tree | commitdiff
2016-03-08 Cezary Czaplewskictest local csa added with 4P force field tree | commitdiff
2016-03-08 Cezary Czaplewskictest for thermostats: Langevin, Nose-Hoover and Berendsen tree | commitdiff
2016-03-04 Cezary CzaplewskiAdam's changes to avoid wrong XG.. or ..GX sequence... tree | commitdiff
2016-03-02 Cezary Czaplewskictest for CSA global with 4P force field tree | commitdiff
2016-03-02 Cezary Czaplewskictest works with lam and mpich tree | commitdiff
2016-03-02 Cezary Czaplewskictest for internal coordinates and regular minimization tree | commitdiff
2016-02-29 Cezary Czaplewskictest for minimization and microcanonical MD tree | commitdiff
2016-02-29 Cezary Czaplewskicorrection to previous commit CTEST_FULL_OUTPUT tree | commitdiff
2016-02-29 Cezary Czaplewskiadded echo CTEST_FULL_OUTPUT (Avoid ctest truncation... tree | commitdiff
2016-02-29 Cezary Czaplewskictest for E0LL2Y with MPI now using FGPROCS=2 tree | commitdiff
2016-02-29 Cezary Czaplewskictest for E0LL2Y with reference energy diff tree | commitdiff
2016-02-11 Adam Sieradzanadding correction in cluster debug tree | commitdiff
2015-12-20 Adam LiwoMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2015-12-18 Adam LiwoFized same buffer issue in gather and gatherv in wham... tree | commitdiff
2015-11-26 Adam Liwoxdrf added to cluster tree | commitdiff
2015-10-27 Cezary CzaplewskiENERGY_DEC printout works for ESTR tree | commitdiff
2015-10-26 Cezary Czaplewski ENERGY_DEC printout works for ebend in E0LL2Y forcefield tree | commitdiff
2015-10-14 Cezary Czaplewskiswitch off debugging in src_MD-M tree | commitdiff
2015-10-08 Cezary Czaplewskienergy_dec works with etors_d tree | commitdiff
2015-09-30 Adam LiwoChanges AL tree | commitdiff
2015-07-07 Cezary Czaplewskirestraints from contact prediction for CSA version tree | commitdiff
2015-06-05 Adam Liwoby Adam tree | commitdiff
2015-05-10 Adam LiwoImport fixed makefiles in cluster tree | commitdiff
2015-05-10 Adam LiwoFixed geomout.F tree | commitdiff
2015-05-10 Adam LiwoMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... tree | commitdiff
2015-05-07 Cezary Czaplewskiadding in cmake UNRES_MD_FF = 4P for wham and cluster tree | commitdiff
2015-05-07 Cezary Czaplewskiadding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M tree | commitdiff
2015-05-07 Cezary Czaplewskifixed binary names for cmake (update) tree | commitdiff
2015-05-07 Cezary Czaplewskifixed binary names for cmake and make tree | commitdiff
2015-05-07 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' tree | commitdiff
2015-05-07 Cezary CzaplewskiMerge branch 'master' of mmka.chem.univ.gda.pl:unres tree | commitdiff
2015-05-06 Dawid Jagielafixed install binary paths tree | commitdiff
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UNRESPACK 3.x