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Merge branch 'master' into rotation
[alexxy/gromacs.git] / src /
2010-11-04 Carsten KutznerMerge branch 'master' into rotation tree | commitdiff
2010-11-04 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-11-04 Carsten KutznerUpdated normalization factor tree | commitdiff
2010-10-28 David van der SpoelFixed bug 604 as requested. tree | commitdiff
2010-10-14 Teemu MurtolaMerge branch 'release-4-5-patches' tree | commitdiff
2010-10-13 Berk Hessfixed g_velacc -m not automatically using -s tree | commitdiff
2010-10-13 Teemu MurtolaFixed selection problems with a minus sign. tree | commitdiff
2010-10-13 Teemu MurtolaFixed valgrind warnings in selections. tree | commitdiff
2010-10-13 Teemu MurtolaFixed more selection negation segfaults. tree | commitdiff
2010-10-13 Teemu MurtolaFixed segfaults with negations in selections. tree | commitdiff
2010-10-12 Berk Hessadded note to g_density for using g_energy for normal... tree | commitdiff
2010-10-12 Berk Hessfixed incorrect dispersion correction for TPI with... tree | commitdiff
2010-10-09 Erik LindahlMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-10-09 Erik LindahlFixed uninitialized variable warning in grompp.c tree | commitdiff
2010-10-08 Berk Hessfixed typo in checkpoint warning tree | commitdiff
2010-10-08 Berk Hessmade combination of tpi and pme work again in parallel tree | commitdiff
2010-10-08 Berk Hessfixed combination of tpic with pme, pme mesh energy... tree | commitdiff
2010-10-08 Roland SchulzMerge remote branch 'origin/release-4-5-patches' tree | commitdiff
2010-10-08 Sander PronkNow really fixed locking of log file. tree | commitdiff
2010-10-08 Roland SchulzMerge branch 'release-4-5-patches' tree | commitdiff
2010-10-08 Roland Schulzfixed locking of log file - broken by d750b9ce tree | commitdiff
2010-10-07 David van der SpoelFixed compilation issues with C99 compatibility. tree | commitdiff
2010-10-07 David van der SpoelFixes and small additions to g_wham, due to Jochen... tree | commitdiff
2010-10-07 hessfixed genbox producing incorrect residue names with... tree | commitdiff
2010-10-07 Roland Schulzadded a comment about assumptions of aligned memory tree | commitdiff
2010-10-06 Christoph JunghansCMake: fortran fix tree | commitdiff
2010-10-05 Christoph Junghanscmake: give openmm default suffixes tree | commitdiff
2010-10-05 Christoph Junghanscmake: install-mdrun should not install pkg-config... tree | commitdiff
2010-10-05 Berk Hessmade grompp mdp input file non-optional, fixes bugzilla 577 tree | commitdiff
2010-10-05 Berk Hessadded fail-safe check for OpenMM with double precision tree | commitdiff
2010-10-05 Berk Hessrenamed mdp setting Ace-approx to Ace-approximation tree | commitdiff
2010-10-05 Berk Hessfixed completely incorrect pressure scaling with nstlis... tree | commitdiff
2010-10-05 Szilard PallMerge branch 'master' of git.gromacs.org:gromacs tree | commitdiff
2010-10-05 Mark Abrahammk_dlist() changed its parameter list, so its declarati... tree | commitdiff
2010-10-04 Roland Schulzfix broken check for dlopen (by Christoph Junghans... tree | commitdiff
2010-10-01 Roland Schulzfix FFTW3 interface for non aligned memory tree | commitdiff
2010-10-01 Szilard Pallmake install-mdrun now installes shared libs (fix for... tree | commitdiff
2010-09-30 Roland SchulzMerge branch 'release-4-5-patches' tree | commitdiff
2010-09-30 Berk Hesschanged the grompp charge group radii to always check... tree | commitdiff
2010-09-30 Roland Schulzmade vmdio work with older api version (e.g. vmd 1... tree | commitdiff
2010-09-27 Roland Schulzinclude "error.h" was not neccessary and caused problem... tree | commitdiff
2010-09-26 Roland Schulz1) gmx_fio_seek was not returning correct return value... tree | commitdiff
2010-09-25 Rossen ApostolovReverted changes to md_openmm.c, get rid of 'nan' in... tree | commitdiff
2010-09-25 David van der SpoelMerge branch 'release-4-5-patches' tree | commitdiff
2010-09-25 Rossen Apostolovmdrun-gpu now doesn't output individual energy term... tree | commitdiff
2010-09-23 Mark AbrahamFixes for g_chi for bugzilla 569, so that it now uses... tree | commitdiff
2010-09-23 Mark AbrahamExtensions to the gmx_residuetypes_t API to meet the... tree | commitdiff
2010-09-23 Roland Schulzvmdio read the box but didn't mark it as beeing read... tree | commitdiff
2010-09-22 Sander PronkAdded missing includes to gmx_tune_pme.c tree | commitdiff
2010-09-22 Berk Hessadded a warning/note for bond oscillational periods... tree | commitdiff
2010-09-22 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-22 Carsten KutznerEnforced rotation: corrected PBC treatment tree | commitdiff
2010-09-22 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-22 Carsten KutznerMerge branch 'release-4-5-patches' into rotation-4-5 tree | commitdiff
2010-09-21 Berk Hessadded check for tau_t<=0 with integrator sd tree | commitdiff
2010-09-21 Berk Hessfixed incorrect gmxcheck comparison of ir->separate_dhd... tree | commitdiff
2010-09-21 Carsten KutznerAdded missing #ifdef around MPI directive tree | commitdiff
2010-09-21 Rossen ApostolovFixed missing installation of the openmm_api_wrapper... tree | commitdiff
2010-09-21 Berk Hessimproved the initial guess and fitting weights for... tree | commitdiff
2010-09-21 Berk Hessremoved g_analyze confusing fitting messages about... tree | commitdiff
2010-09-20 Berk Hessfixed too small fixed array in grompp top reading ... tree | commitdiff
2010-09-20 Rossen ApostolovAdded do_multiprot in src/contrib, thanks to Ran Friedman tree | commitdiff
2010-09-20 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2010-09-20 David van der SpoelMerge branch 'master' of git@git.gromacs.org:gromacs tree | commitdiff
2010-09-20 David van der SpoelMerge branch 'release-4-5-patches' tree | commitdiff
2010-09-20 David van der SpoelFixed bug bugzilla.gromacs.org/show_bug.cgi?id=564... tree | commitdiff
2010-09-20 Carsten Kutznergmx_pme_error now uses at most all charges for the... tree | commitdiff
2010-09-20 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-20 Carsten KutznerEnforced rotation: Issue a warning when actual box... tree | commitdiff
2010-09-20 Per LarssonChanges to GB non-polar solvation calculations tree | commitdiff
2010-09-20 Carsten KutznerMerge branch 'release-4-5-patches' into rotation-4-5 tree | commitdiff
2010-09-20 Teemu MurtolaFixes for selection modifier initialization. tree | commitdiff
2010-09-19 Roland Schulzfixed box vector read in vmdio tree | commitdiff
2010-09-17 Carsten KutznerFixed reproducibility of g_pme_error results in parallel tree | commitdiff
2010-09-17 Sander PronkFixed more checkpointing issues with .edr dh data. tree | commitdiff
2010-09-17 Sander PronkCheckpoints backward-compatible + more consistency... tree | commitdiff
2010-09-17 Sander PronkFixed checkpointing bug with g_bar energies tree | commitdiff
2010-09-17 Berk HessRevert "added GB non-polar solvation energy term to... tree | commitdiff
2010-09-17 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-17 Carsten KutznerEnforced rotation: be more verbose if -v switch is... tree | commitdiff
2010-09-17 Berk Hessadded GB non-polar solvation energy term to the log... tree | commitdiff
2010-09-17 Berk Hessfixed free-energy giving a fatal-error when GB12, GB13... tree | commitdiff
2010-09-17 Carsten KutznerMerge branch 'release-4-5-patches' into rotation-4-5 tree | commitdiff
2010-09-17 Berk Hessadded hint to g_traj warning tree | commitdiff
2010-09-17 David van der SpoelRemoved gmx_membed from cmake files as well. tree | commitdiff
2010-09-16 kylebChanged gmx_log_open to fix FAH Checkpointing; see... tree | commitdiff
2010-09-16 David van der SpoelMerge branch 'release-4-5-patches' tree | commitdiff
2010-09-16 Berk Hessfixed the maximum print for g_traj -cv and -cf tree | commitdiff
2010-09-16 Sander Pronkeneconv now warns when throwing away blocks with dH... tree | commitdiff
2010-09-16 Pär BjelkmarMerge branch 'release-4-5-patches' of git://git.gromacs... tree | commitdiff
2010-09-16 Sander PronkImproved performance of g_bar while reading .edr files... tree | commitdiff
2010-09-16 Berk Hessfixed some minor issues with g_traj -cv and -cf tree | commitdiff
2010-09-16 Berk Hesstau_t=-1 now works in grompp and with SD tree | commitdiff
2010-09-16 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-16 Carsten KutznerEnforced rotation now uses thread-save gmx_qsort tree | commitdiff
2010-09-16 Carsten KutznerMerge branch 'rotation-4-5' into rotation tree | commitdiff
2010-09-16 Carsten KutznerEnforced rotation: added flex-t and flex2-t potentials tree | commitdiff
2010-09-15 Berk Hessfixed g_traj segv when ran without pbc tree | commitdiff
2010-09-15 Berk Hessfixed charge group radius LJ check, which could produce... tree | commitdiff
2010-09-15 Berk Hessadded missing F_PIDIHS case to topsort free energy... tree | commitdiff
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