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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 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 Per LarssonChanges to GB non-polar solvation calculations 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 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 Berk Hessadded hint to g_traj warning tree | commitdiff
2010-09-16 kylebChanged gmx_log_open to fix FAH Checkpointing; see... 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
2010-09-15 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
2010-09-15 Berk Hessadded GMX_MAX_THREADS env.var. to set the maximum numbe... tree | commitdiff
2010-09-15 Sander PronkMore scheduler-friendly locks for gmxfio tree | commitdiff
2010-09-15 Christoph JunghansFixed synchronization counter update for pwr6 kernels tree | commitdiff
2010-09-14 Teemu MurtolaFixed version generation script to work on Macs. tree | commitdiff
2010-09-14 Berk Hessfixed memory allocation and access issues when reading... tree | commitdiff
2010-09-14 Berk Hessgrompp option -pp now always writes to cwd tree | commitdiff
2010-09-14 Berk Hessg_density now normalizes every frame separately tree | commitdiff
2010-09-14 Carsten KutznerRemoved unused code from g_pme_error tree | commitdiff
2010-09-14 Berk Hessg_density now normalizes with the average volume instea... tree | commitdiff
2010-09-14 Berk Hessfixed incorrect reference position of position restrain... tree | commitdiff
2010-09-14 David van der SpoelFixed bug 553 by checking whether an atom name is longe... tree | commitdiff
2010-09-14 Mark AbrahamWhen grompp failed to find the forcefield, the error... tree | commitdiff
2010-09-13 Per LarssonWhen using GBSA, the note encouraging PME over plain... tree | commitdiff
2010-09-13 Rossen ApostolovAdded dependencies for openmm_api_wrapper tree | commitdiff
2010-09-13 Rossen ApostolovAdded library dependency for gmx_gpu_utils tree | commitdiff
2010-09-13 Berk Hessfixed grompp -t frame choice for trajectories with... tree | commitdiff
2010-09-13 Berk Hessstate switches between the cpt and tpr file in mdrun... tree | commitdiff
2010-09-13 Berk Hessadded check and warning for no velocities in grompp... tree | commitdiff
2010-09-10 Berk Hessturned on checkpointing with nstlist=0 tree | commitdiff
2010-09-10 Berk Hessremoved the lower bound check on test particle insertio... tree | commitdiff
2010-09-10 Berk Hessmade sure the energy history from a checkpoint file... tree | commitdiff
2010-09-09 Mark AbrahamSpelling fix tree | commitdiff
2010-09-09 Sander PronkFixed a deadlock while closing files. tree | commitdiff
2010-09-09 Berk Hessadded SSE overflow check for TPI tree | commitdiff
2010-09-09 Berk Hessthe force tables are now continued linearly from nearly... tree | commitdiff
2010-09-09 Sander PronkFixed segv in trajana due to wrong cell index calculation. tree | commitdiff
2010-09-09 Gerrit Groenhofadded environment variable to run orca in parallel tree | commitdiff
2010-09-08 Sander PronkFixed segv while reading overly long lines in xvgr.c tree | commitdiff
2010-09-08 hessmdrun now also generates a fatal error for nnodes with... tree | commitdiff
2010-09-08 Berk Hessimproved the automatic choice of the number of PME... tree | commitdiff
2010-09-08 Mark AbrahamAdded note to g_covar about memory costs and managing... tree | commitdiff
2010-09-07 Berk Hesschanged the order of the outer loops in the fft5d trans... tree | commitdiff
2010-09-07 Berk Hessremoved empty edr and xtc files with nm tree | commitdiff
2010-09-07 Berk Hessremoved (nan) average printing with normal modes tree | commitdiff
2010-09-07 Berk Hessfixed crash with parallel nm with cut-off's tree | commitdiff
2010-09-07 Szilard Pallfixed warnings caused by some uninitialized variables tree | commitdiff
2010-09-07 Sander PronkFixed segfault in g_bar with unequally distributed... tree | commitdiff
2010-09-06 Sander PronkMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-09-06 Sander PronkFixed reading of older .xvg file formats in g_bar tree | commitdiff
2010-09-06 Sander PronkFixed misinterpretation of -b and -e in g_bar. tree | commitdiff
2010-09-03 Sander PronkAdded missing windows thread files to distribution... tree | commitdiff
2010-09-02 Rossen ApostolovAdded for distribution missing CMake specific files. tree | commitdiff
2010-09-01 Erik LindahlRemoved lots of unnecessary messages to stdout from... tree | commitdiff
2010-09-01 Rossen ApostolovAdded g_rmsdist and g_rotmat to the CMake build system tree | commitdiff
2010-09-01 Carsten KutznerFixed make_edi when no fitting was done in g_covar tree | commitdiff
2010-09-01 Szilard PallUpdated list of supported GPUs tree | commitdiff
2010-09-01 Sander PronkFinal thread_mpi fixes (ppc works, no deadlocks on... tree | commitdiff
2010-09-01 Mark AbrahamMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-09-01 Rossen ApostolovSmall update of the GPU related documentation. tree | commitdiff
2010-09-01 Sander PronkCode reorg in thread_mpi tree | commitdiff
2010-09-01 hesscleaner implementation of close_nblist with comments... tree | commitdiff
2010-09-01 Rossen ApostolovSmall update of the GPU related documentation. tree | commitdiff
2010-09-01 Rossen ApostolovMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-09-01 Sander PronkCode reorg in thread_mpi tree | commitdiff
2010-09-01 Rossen ApostolovMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-08-31 Erik LindahlMade the options program for the latex manual compile... tree | commitdiff
2010-08-31 Erik LindahlFixed typo in src/contrib/Makefile.am tree | commitdiff
2010-08-31 Rossen ApostolovMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-08-31 Erik LindahlFixed incorrect call to gmx_finalize() in gmx_pme_error() tree | commitdiff
2010-08-31 Rossen ApostolovOpenMM now accepts cut-off method, since it's needed... tree | commitdiff
2010-08-31 Erik LindahlMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-08-31 Erik LindahlAdded Cpack support tree | commitdiff
2010-08-31 Sander PronkMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2010-08-31 Sander PronkFixed memory ordering issue on ppc with gcc&xlc. tree | commitdiff
2010-08-31 Szilard PallMerge branch 'release-4-5-patches' of git://git.gromacs... tree | commitdiff
2010-08-31 Szilard PallImproved option disabling on switching to OpenMM build... tree | commitdiff
2010-08-31 Sander Pronkthread_mpi fixes: gcc works on power7, xlc still does... tree | commitdiff
2010-08-31 SzilardRemoved leftover debug message from openmm_wrapper tree | commitdiff
2010-08-31 Berk Hessavoided creation of neighborlists without j-particles tree | commitdiff
2010-08-31 Erik LindahlAdded label writing capability to editconf when used... tree | commitdiff
2010-08-31 Erik LindahlAdded check for <2 frames when autocorrelation is reque... tree | commitdiff
2010-08-31 Erik LindahlMoved buggy and unsupported g_sdf to contrib directory... tree | commitdiff
2010-08-31 Sander PronkFixed warning in gmx_energy tree | commitdiff
2010-08-30 hessg_rms now allows for more atoms in trx than tpr tree | commitdiff
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