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unres.git
2016-05-15 Pawel KrupaSmall fixes in dimensions for memory in piasek. commit | commitdiff | tree | snapshot
2016-05-15 Pawel KrupaCluster-M structure and maximum residue changes. commit | commitdiff | tree | snapshot
2016-05-15 Pawel KrupaExtended maximum residue number and number of temperatures. commit | commitdiff | tree | snapshot
2016-05-14 Pawel KrupaMemory overflow correction. commit | commitdiff | tree | snapshot
2016-05-14 Pawel KrupaNumber of temperatures in WHAM changed from 32 to 36... commit | commitdiff | tree | snapshot
2016-04-28 Cezary Czaplewskictest -DUNRES_MPIRUN=1 for tryton commit | commitdiff | tree | snapshot
2016-04-28 Cezary Czaplewskicmake -mcmodel=medium for gfortran wham and cluster_wham commit | commitdiff | tree | snapshot
2016-04-27 Cezary Czaplewskictest for empty stat files commit | commitdiff | tree | snapshot
2016-04-27 Pawel KrupaAddition to the last commit. commit | commitdiff | tree | snapshot
2016-04-27 Pawel KrupaAdded maxlik potentials for CASP12 and protein dimensio... commit | commitdiff | tree | snapshot
2016-04-27 Cezary Czaplewskictest relax test criteria commit | commitdiff | tree | snapshot
2016-04-25 Cezary CzaplewskiAIX xdrfint_ commit | commitdiff | tree | snapshot
2016-04-25 Cezary Czaplewskictest correct path for xdrf2* tools commit | commitdiff | tree | snapshot
2016-04-25 Cezary Czaplewskictest on cray with srun all tests commit | commitdiff | tree | snapshot
2016-04-25 Cezary Czaplewskictest on cray with srun commit | commitdiff | tree | snapshot
2016-04-22 Cezary Czaplewskictest csa for E0LL2Y commit | commitdiff | tree | snapshot
2016-04-18 Cezary Czaplewskictest works with lam mpi commit | commitdiff | tree | snapshot
2016-04-01 Cezary Czaplewskifirst and last GLY in seq gives correct energy in unres... commit | commitdiff | tree | snapshot
2016-04-01 Cezary Czaplewski1st GLY in seq gives correct energy in unres and wham commit | commitdiff | tree | snapshot
2016-03-24 Cezary Czaplewskictest the first static disulfide test ene/min cart commit | commitdiff | tree | snapshot
2016-03-24 Cezary Czaplewskicluster_wham src-M agrees with src for single chain commit | commitdiff | tree | snapshot
2016-03-24 Cezary Czaplewskictest wham and cluster_wham correction commit | commitdiff | tree | snapshot
2016-03-23 Cezary Czaplewskiwham & cluster_wham energy correction to match unres... commit | commitdiff | tree | snapshot
2016-03-23 Cezary Czaplewskiwham thermal format $ correction for gfortran commit | commitdiff | tree | snapshot
2016-03-23 Cezary Czaplewskictest microcanoninal energy fluctuations limits adjusted commit | commitdiff | tree | snapshot
2016-03-22 Cezary Czaplewskiimax0 replaced with max0 commit | commitdiff | tree | snapshot
2016-03-22 Cezary Czaplewskictest wham checks energy differs commit | commitdiff | tree | snapshot
2016-03-22 Cezary Czaplewskictest multichain protein-peptide complex commit | commitdiff | tree | snapshot
2016-03-22 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2016-03-22 Cezary Czaplewskienergy_dec for esccor and some other debug printout commit | commitdiff | tree | snapshot
2016-03-18 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2016-03-18 Cezary Czaplewskiarcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI) commit | commitdiff | tree | snapshot
2016-03-17 Cezary CzaplewskiAdam's corrections to wham from homology branch commit | commitdiff | tree | snapshot
2016-03-15 Cezary Czaplewskisrc_MIN sum_gradient from src_MD commit | commitdiff | tree | snapshot
2016-03-15 Cezary Czaplewskinosearchsc in src_MIN as in other versions commit | commitdiff | tree | snapshot
2016-03-15 Cezary Czaplewskisrc_MIN eback_sc_corr do intertyp=1,3 commit | commitdiff | tree | snapshot
2016-03-15 Cezary Czaplewskictest added ene tests with FGPROCS=1 commit | commitdiff | tree | snapshot
2016-03-15 Cezary Czaplewskictest update of ref energy with correct sccor values commit | commitdiff | tree | snapshot
2016-03-14 Cezary Czaplewskilast corrections copied to src_MD-M commit | commitdiff | tree | snapshot
2016-03-14 Cezary Czaplewskicorretion .ge.-pi instead of .gt.-pi in intcartderiv commit | commitdiff | tree | snapshot
2016-03-14 Cezary Czaplewskieback_sc_corr do intertyp=1,3 commit | commitdiff | tree | snapshot
2016-03-14 Cezary Czaplewskictest wsccor 0.25 wtor 1.34316 in all tests commit | commitdiff | tree | snapshot
2016-03-12 Cezary Czaplewskictest ENE changed to minimize unres_pdb structure commit | commitdiff | tree | snapshot
2016-03-11 Cezary Czaplewskictest cluster int for csa output commit | commitdiff | tree | snapshot
2016-03-11 Cezary Czaplewskicmake corrections to unres/src_MIN commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicorrections to unres src_MIN commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest unres src_MIN and changes for the same energy... commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest cluster_wham src-M commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest correction to previous commit commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest cluster_wham commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicleaning of cluster_wham commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicorrection after cherry-pick and merge in last commit commit | commitdiff | tree | snapshot
2016-03-10 Cezary CzaplewskiAdam's changes to wham and cluster following previous... commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicorrections to cluster_wham commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskiwham src-M correction to make it working commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicorrection to previous commit again commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskicorrection to previous commit commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest wham in src-M commit | commitdiff | tree | snapshot
2016-03-10 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskictest wham commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskirevert DIMENSIONS corrected maxterm_sccor=6 commit | commitdiff | tree | snapshot
2016-03-10 Cezary CzaplewskiMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2016-03-10 Cezary Czaplewskiwham cmake ifort options for larger data commit | commitdiff | tree | snapshot
2016-03-10 Cezary CzaplewskiDIMENSIONS corrected maxterm_sccor=20 commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskictest update for src_MD-M test to match src_MD commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskictest corrections to mpi script and remd test commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskictest for remd commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskiminimization in internal coordinates works in src_MD-M commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskictest correction to previous commit commit | commitdiff | tree | snapshot
2016-03-09 Cezary Czaplewskictest for Nose-Hoover removed from srcMD-M commit | commitdiff | tree | snapshot
2016-03-08 Cezary Czaplewskicorrections to src_MD-M for the same energy as src_MD commit | commitdiff | tree | snapshot
2016-03-08 Cezary Czaplewskictest for src_MD-M copied from src_MD commit | commitdiff | tree | snapshot
2016-03-08 Cezary Czaplewskictest local csa added with 4P force field commit | commitdiff | tree | snapshot
2016-03-08 Cezary Czaplewskictest correction to previous commit commit | commitdiff | tree | snapshot
2016-03-08 Cezary Czaplewskictest for thermostats: Langevin, Nose-Hoover and Berendsen commit | commitdiff | tree | snapshot
2016-03-04 Cezary CzaplewskiAdam's changes to avoid wrong XG.. or ..GX sequence... commit | commitdiff | tree | snapshot
2016-03-04 Cezary Czaplewskictest tolerance for csa emin inreased to 5.0 commit | commitdiff | tree | snapshot
2016-03-02 Cezary Czaplewskictest for CSA global with 4P force field commit | commitdiff | tree | snapshot
2016-03-02 Cezary Czaplewskictest works with lam and mpich commit | commitdiff | tree | snapshot
2016-03-02 Cezary Czaplewskictest for internal coordinates and regular minimization commit | commitdiff | tree | snapshot
2016-02-29 Cezary Czaplewskictest for minimization and microcanonical MD commit | commitdiff | tree | snapshot
2016-02-29 Cezary Czaplewskicorrection to previous commit CTEST_FULL_OUTPUT commit | commitdiff | tree | snapshot
2016-02-29 Cezary Czaplewskiadded echo CTEST_FULL_OUTPUT (Avoid ctest truncation... commit | commitdiff | tree | snapshot
2016-02-29 Cezary Czaplewskictest for E0LL2Y with MPI now using FGPROCS=2 commit | commitdiff | tree | snapshot
2016-02-29 Cezary Czaplewskictest for E0LL2Y with reference energy diff commit | commitdiff | tree | snapshot
2016-02-11 Adam Sieradzanadding correction in cluster debug commit | commitdiff | tree | snapshot
2015-12-20 Adam LiwoMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2015-12-18 Adam LiwoFized same buffer issue in gather and gatherv in wham... commit | commitdiff | tree | snapshot
2015-11-26 Adam Liwoxdrf added to cluster commit | commitdiff | tree | snapshot
2015-10-27 Cezary CzaplewskiENERGY_DEC printout works for ESTR commit | commitdiff | tree | snapshot
2015-10-26 Cezary Czaplewski ENERGY_DEC printout works for ebend in E0LL2Y forcefield commit | commitdiff | tree | snapshot
2015-10-14 Cezary Czaplewskiswitch off debugging in src_MD-M commit | commitdiff | tree | snapshot
2015-10-08 Cezary Czaplewskienergy_dec works with etors_d commit | commitdiff | tree | snapshot
2015-09-30 Adam LiwoChanges AL commit | commitdiff | tree | snapshot
2015-07-07 Cezary Czaplewskirestraints from contact prediction for CSA version commit | commitdiff | tree | snapshot
2015-06-05 Adam Liwoby Adam commit | commitdiff | tree | snapshot
2015-05-10 Adam LiwoImport fixed makefiles in cluster commit | commitdiff | tree | snapshot
2015-05-10 Adam LiwoFixed geomout.F commit | commitdiff | tree | snapshot
2015-05-10 Adam LiwoMerge branch 'prerelease-3.2.1' of mmka.chem.univ.gda... commit | commitdiff | tree | snapshot
2015-05-07 Cezary Czaplewskiadding in cmake UNRES_MD_FF = 4P for wham and cluster commit | commitdiff | tree | snapshot
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