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Merge release-4-6 into release-5-0
[alexxy/gromacs.git] / src /
2014-06-27 Erik LindahlUpdate g_density to handle bilayers better tree | commitdiff
2014-06-27 Erik LindahlFix LJPME Lorentz-Berthelot combination rules tree | commitdiff
2014-06-27 Rossen ApostolovChanged linking order to make Extrae work. tree | commitdiff
2014-06-27 Erik LindahlImprove PDB I/O (keep occupancy, b-factor, element) tree | commitdiff
2014-06-27 Erik LindahlAvoid warnings about coupling when free_energy=no tree | commitdiff
2014-06-26 Mark AbrahamMerge "Merge release-4-6 into release-5-0" into release-5-0 tree | commitdiff
2014-06-26 Roland SchulzMerge release-4-6 into release-5-0 tree | commitdiff
2014-06-25 Erik LindahlMake source compile under Linux X32 ABI tree | commitdiff
2014-06-25 David van der SpoelAdded check for domain decomposition and shells. tree | commitdiff
2014-06-24 Magnus LundborgImproved check to decide if to add chain/residue. tree | commitdiff
2014-06-24 David van der SpoelAdded check in grompp for shells and inputrec issues. tree | commitdiff
2014-06-24 Berk HessFixed the sign of mass perturbed contribution tree | commitdiff
2014-06-24 Erik LindahlMake sure duplicates bondeds are set from hackblocks tree | commitdiff
2014-06-24 Erik LindahlClean up CMAP placement in parameter list tree | commitdiff
2014-06-24 Erik LindahlAdded multisimulation info to log/output tree | commitdiff
2014-06-24 Erik LindahlFixed recent bug with disp.corr. and vdwtype=shift tree | commitdiff
2014-06-24 Rossen ApostolovExtend version checking/warnings for checkpoint continu... tree | commitdiff
2014-06-23 Erik LindahlEnable terminus-specific atom translation tree | commitdiff
2014-06-23 Erik LindahlEnable 4-letter resname in PDB output, keeps more pdbinfo. tree | commitdiff
2014-06-23 Erik LindahlEnable xvgr output and labels for g_principal tree | commitdiff
2014-06-23 Erik LindahlDisallow extracting V/F from XTC files in g_traj tree | commitdiff
2014-06-23 Erik LindahlWarn if using nsteps=0 without continuation=yes tree | commitdiff
2014-06-22 David van der SpoelImplemented fatal error for nstcalcenergy!=1 with shells. tree | commitdiff
2014-06-22 Rossen ApostolovMore clear message for undefined pullgroups. tree | commitdiff
2014-06-22 Erik LindahlMake log file option listing similar to mdp names tree | commitdiff
2014-06-21 Vedran MiletićUse ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io... tree | commitdiff
2014-06-21 Erik LindahlMake sure masses are copied from termini databases tree | commitdiff
2014-06-20 Berk HessFix g_mindist with pbc=XY tree | commitdiff
2014-06-20 Roland SchulzFix that seeking was wrong if frame time was modified tree | commitdiff
2014-06-20 Rossen ApostolovRemoved unused parameters and cleanup of inputrec. tree | commitdiff
2014-06-20 Berk HessFixed shells with particle decomposition tree | commitdiff
2014-06-19 Roland SchulzFix ref error in constraint pull code tree | commitdiff
2014-06-19 Magnus LundborgBumped the TNG library to the latest version. tree | commitdiff
2014-06-18 Erik LindahlFixed CMake 2.8.12+ CUDA dylib bugs and warnings on... tree | commitdiff
2014-06-18 Berk HessFixed sign error in posres dvdl tree | commitdiff
2014-06-18 Mark AbrahamMade mdrun warn when generic kernels are used tree | commitdiff
2014-06-17 Erik LindahlDisabled replica exchange when T not in order tree | commitdiff
2014-06-17 Carlo CamilloniFix a Replica Exchange output problem tree | commitdiff
2014-06-17 Berk HessUpdated mdrun -npme documentation tree | commitdiff
2014-06-17 Roland SchulzFix that skipping fails if target is 2nd frame tree | commitdiff
2014-06-17 Berk HessRemoved rounding issue in nbnxn Ewald table tree | commitdiff
2014-06-14 Berk HessFixed PME bug with #OpenMP-threads a large prime tree | commitdiff
2014-06-14 Erik LindahlMake sure figure legends are adapted to xmgr/xmgrace tree | commitdiff
2014-06-13 Berk HessChanged appending file name error message tree | commitdiff
2014-06-13 David van der SpoelFix memory-usage error in g_chi tree | commitdiff
2014-06-13 Roland SchulzMake nbnxn template and generated files match tree | commitdiff
2014-06-13 Erik LindahlForce g_bond to use structure file tree | commitdiff
2014-06-13 Berk HessMade shells work with the Verlet scheme tree | commitdiff
2014-06-12 Rossen ApostolovCleanup environment variables. tree | commitdiff
2014-06-12 Berk HessFixed perturbed wall interactions tree | commitdiff
2014-06-12 Berk HessMade gmxcheck -rmsd work again with forces tree | commitdiff
2014-06-12 Erik LindahlMake sure genrestr uses the disre_up2 parameter tree | commitdiff
2014-06-12 Erik LindahlRemoved undocumented -map and -mdata options from g_sham. tree | commitdiff
2014-06-12 Erik LindahlAlways write output from genion tree | commitdiff
2014-06-11 Berk HessDecoupled repl_ex_nst from nstcalcenergy tree | commitdiff
2014-06-11 Berk HessMade repl_ex time step more readable tree | commitdiff
2014-06-11 Erik LindahlAvoid writing xvgr formatting with -xvg none tree | commitdiff
2014-06-10 Rossen ApostolovPrint in higher precision repl_ex timestep. tree | commitdiff
2014-06-10 Erik LindahlProcess negative sigma correctly with combrule 2 or 3 tree | commitdiff
2014-06-10 Berk HessReplaced gmx_hostname_num by gmx_physicalnode_id_hash tree | commitdiff
2014-06-09 Rossen ApostolovIssue a warning for using gmx_rms -prev with large... tree | commitdiff
2014-06-09 Berk HessSet make_ndx max name length and count to 1024 tree | commitdiff
2014-06-09 Erik LindahlFixed the output format of g_principal tree | commitdiff
2014-06-09 Erik LindahlModify single/double EPS to agree with ISO C tree | commitdiff
2014-06-07 Erik LindahlAdded package version to tng_io CMakelists.txt tree | commitdiff
2014-06-06 Mark AbrahamMerge release-4-6 into release-5-0 tree | commitdiff
2014-06-05 Berk HessFixed shift and switch modifiers, particularly for... tree | commitdiff
2014-06-05 Berk HessFix constraint virial with multiple time stepping tree | commitdiff
2014-06-03 Mark AbrahamUse RNG correctly for v-rescale thermostat tree | commitdiff
2014-06-02 Berk HessFixed g_energy Einstein viscosity tree | commitdiff
2014-06-02 Erik LindahlAdded grompp checks for zero atom masses in state B tree | commitdiff
2014-05-31 Magnus LundborgFix bug writing TNG output from dump. tree | commitdiff
2014-05-31 Magnus LundborgBug fix in the TNG library to improve reading. tree | commitdiff
2014-05-31 David van der SpoelPermit trjconv to read and write velocities with TNG... tree | commitdiff
2014-05-27 Roland SchulzMerge release-4-6 into release-5-0 tree | commitdiff
2014-05-24 Rossen ApostolovAllow trjconv to keep some box dimensions unchanged. tree | commitdiff
2014-05-22 Roland SchulzFix memory issue in solvate tree | commitdiff
2014-05-22 Rossen ApostolovNormal modes don't work currently with virtual sites... tree | commitdiff
2014-05-22 Teemu MurtolaFix static group list indices in selection prompt tree | commitdiff
2014-05-22 Berk HessAvoid energy drift with verlet-buffer-tolerance tree | commitdiff
2014-05-22 Mark AbrahamAdd fatal errors for VV and twin-range MTS tree | commitdiff
2014-05-22 Mark AbrahamClarified docs for use of mdrun -nstlist tree | commitdiff
2014-05-20 Mark AbrahamFix copyright years for new code tree | commitdiff
2014-05-20 Justin LemkulImprovements to the g_lie help description. tree | commitdiff
2014-05-20 Rossen ApostolovAdded a note about using direction-periodic pulling. tree | commitdiff
2014-05-20 Rossen ApostolovAdded a note about unsupported Verlet cutoff + Buckingham. tree | commitdiff
2014-05-20 Mark AbrahamAdd note about correct calling of wallcycle counter tree | commitdiff
2014-05-18 Mark AbrahamFix indenting of .tpr parameter dump in mdrun log file tree | commitdiff
2014-05-16 David van der SpoelFixes a complicated bug in g_anaeig. tree | commitdiff
2014-05-10 Roland SchulzMerge release-4-6 into release-5-0 tree | commitdiff
2014-05-09 Alexey ShvetsovFix clang 3.5 warnings regarding *abs* tree | commitdiff
2014-05-09 Berk HessMinor tweaks to the DD setup tree | commitdiff
2014-05-09 Roland SchulzFix comparison of array to NULL tree | commitdiff
2014-05-09 Roland SchulzMerge "Merge branch release-4-6 into release-5-0" into... tree | commitdiff
2014-05-09 Roland SchulzFix OpenMP scope error tree | commitdiff
2014-05-09 Roland SchulzFix OpenMP unproteced update bug tree | commitdiff
2014-05-01 Teemu MurtolaFix incorrect limits in FloatOptionStorage tree | commitdiff
2014-04-30 Roland SchulzFix usage of gmx_eof tree | commitdiff
2014-04-29 Mark AbrahamMerge branch release-4-6 into release-5-0 tree | commitdiff
2014-04-29 Berk HessRemoved truncation of nrdf in v-rescale thermostat tree | commitdiff
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