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Merge branch 'release-4-5-patches' into release-4-6
[alexxy/gromacs.git] / src /
2012-09-03 Szilard PallMerge branch 'release-4-5-patches' into release-4-6 tree | commitdiff
2012-09-02 Roland SchulzFix stack error in grompp tree | commitdiff
2012-08-29 Berk Hessbug fix for pme.c MPI_COMM_NULL fix dcf8b67e tree | commitdiff
2012-08-23 Sander PronkNewer version of thread_mpi, with various fixes, includ... tree | commitdiff
2012-08-20 Christoph JunghansMerge "Fixing of things associated with aminoacid.rtp... tree | commitdiff
2012-08-20 Christoph JunghansMerge "Clean up some variable naming for eigensolving... tree | commitdiff
2012-08-20 Christoph JunghansMerge "Fix coordinate is zero check in gmxcheck" into... tree | commitdiff
2012-08-20 Christoph JunghansMerge "Explicitly noted an issue with use of genbox... tree | commitdiff
2012-08-18 Roland SchulzMerge "fix AdResS and long-range electrostatics warning... tree | commitdiff
2012-08-16 Roland SchulzFix coordinate is zero check in gmxcheck tree | commitdiff
2012-08-16 David van der SpoelOptional computation of fluct. props in g_energy. Fixes... tree | commitdiff
2012-08-14 Mark AbrahamExplicitly noted an issue with use of genbox -maxsol tree | commitdiff
2012-08-14 Mark AbrahamDon't silently accept genbox -nmol without -ci tree | commitdiff
2012-08-13 Christoph Junghansfix AdResS and long-range electrostatics warning tree | commitdiff
2012-08-11 Mark AbrahamClean up some variable naming for eigensolving tree | commitdiff
2012-08-11 Roland SchulzGuarantee OpenMP flags for linker and make them user... tree | commitdiff
2012-08-11 Mark AbrahamFixing of things associated with aminoacid.rtp header tree | commitdiff
2012-08-09 Berk Hessfixed trjconv not writing velocities with cpt input tree | commitdiff
2012-08-07 Christoph JunghansMerge "fixed incorrect TPI results with dynamic box... tree | commitdiff
2012-08-07 Carsten KutznerFixed essential dynamics / flooding group PBC serial tree | commitdiff
2012-08-06 Berk Hessfixed incorrect TPI results with dynamic box tree | commitdiff
2012-08-06 Christoph JunghansMerge "Added comment in get_structure about which struc... tree | commitdiff
2012-08-06 Carsten KutznerFixed calculation of projection for STAR and/or SORI tree | commitdiff
2012-08-06 Carsten KutznerAdded comment in get_structure about which structures... tree | commitdiff
2012-08-04 Roland SchulzMerge "Fixed segv in essential dynamics module" into... tree | commitdiff
2012-08-03 Carsten KutznerFixed segv in essential dynamics module tree | commitdiff
2012-08-03 Roland SchulzFix overlapping memcpy tree | commitdiff
2012-08-02 Christoph JunghansAdd note about SD integrator and t-coupling tree | commitdiff
2012-08-01 Roland SchulzFix use after free memory error with adress tree | commitdiff
2012-07-31 Michael ShirtsAdded a check for efep that was missing. tree | commitdiff
2012-07-31 Christoph JunghansMerge "Clarified reasons for termination of EM" into... tree | commitdiff
2012-07-30 Mark AbrahamClarified reasons for termination of EM tree | commitdiff
2012-07-29 Michael ShirtsFix in when to call the constraints for andersen. tree | commitdiff
2012-07-29 Roland SchulzFix Segfaults in Genion tree | commitdiff
2012-07-26 Roland SchulzFix that VMD version check was performed for binary... tree | commitdiff
2012-07-25 Roland SchulzMerge "cmake: allow switch between single and double... tree | commitdiff
2012-07-25 Roland SchulzMerge "fix a segfault in sse_mask_init" into release-4-6 tree | commitdiff
2012-07-24 Mark AbrahamClean up of environment variables tree | commitdiff
2012-07-18 Berk Hessfixed DD charge group displacement error check tree | commitdiff
2012-07-17 Berk Hessfix a segfault in sse_mask_init tree | commitdiff
2012-07-16 Christoph JunghansMerge "Removed commas from gmx_hbond OpenMP constructs... tree | commitdiff
2012-07-16 Christoph JunghansMerge "Enforced rotation: PBC/restart fix" into release-4-6 tree | commitdiff
2012-07-15 David van der SpoelMerge "Autogenerate gromacs.7 from programs.txt" into... tree | commitdiff
2012-07-15 Roland SchulzAdding missing entries in programs.txt tree | commitdiff
2012-07-15 Teemu MurtolaRemoved commas from gmx_hbond OpenMP constructs. tree | commitdiff
2012-07-13 Roland SchulzMerge release-4.5-patches into HEAD tree | commitdiff
2012-07-09 Christoph JunghansMerge "Fixed bug in sfactor.c that makes g_rdf -sq... tree | commitdiff
2012-07-09 Jochen HubFixed bug in sfactor.c that makes g_rdf -sq give wrong... tree | commitdiff
2012-07-09 Teemu MurtolaFix memory error with complex boolean selections. tree | commitdiff
2012-07-06 Carsten KutznerEnforced rotation: PBC/restart fix tree | commitdiff
2012-07-06 Erik MarklundBugfix for the segfault that occurs with g_hbond -hbm... tree | commitdiff
2012-07-05 Roland SchulzBuild man-pages instead of distributing them in the... tree | commitdiff
2012-07-05 Christoph JunghansMerge "Don't rerun checks and be quiet 2nd time cmake... tree | commitdiff
2012-07-05 Christoph JunghansMerge "Allow also FindMPI for cmake<2.8.5" into release-4-6 tree | commitdiff
2012-07-05 Christoph JunghansMerge "Finalized and extended Szilard's openMP cleanup... tree | commitdiff
2012-07-04 Erik MarklundFinalized and extended Szilard's openMP cleanup of... tree | commitdiff
2012-07-04 Roland SchulzMerge "Add FindGROMACS.cmake to template's CMakeLists... tree | commitdiff
2012-07-04 Roland SchulzMerge "Fixed bug in free energy calculation for Morse... tree | commitdiff
2012-07-04 Berk Hessset default for rcoulomb, rvdw and rlist to -1 tree | commitdiff
2012-07-03 Elton CarvalhoFixed L-BFGS trajectory output. tree | commitdiff
2012-07-03 Szilárd PállMerge "Minor formatting and consistency changes to... tree | commitdiff
2012-07-02 Christoph JunghansDo not print disabled pressures and virials tree | commitdiff
2012-06-30 David van der SpoelFixed bug in free energy calculation for Morse potentials tree | commitdiff
2012-06-29 Michael ShirtsMinor formatting and consistency changes to txtdump.c tree | commitdiff
2012-06-29 Michael ShirtsCorrected checkpoint version issues with free energy... tree | commitdiff
2012-06-29 Sebastian FritschMerge "Fixed adress kernel for double precision" into... tree | commitdiff
2012-06-28 Christoph JunghansFixed adress kernel for double precision tree | commitdiff
2012-06-28 Christoph JunghansMerge "Fix MPI build for MPI library without mpi wrappe... tree | commitdiff
2012-06-27 Szilard Pallfixes typo gmx_omp introduced by 697bcdc tree | commitdiff
2012-06-26 Roland SchulzMerge "Fix gmx_fatal for serial compilation" into relea... tree | commitdiff
2012-06-25 Szilard Pallintroduce gmx_omp wrapper for the OpenMP API tree | commitdiff
2012-06-25 Berk Hessfixed segv/hang with EM and foreign lambda values tree | commitdiff
2012-06-25 Berk Hessadded check for log fp!=NULL when disabling acceleration tree | commitdiff
2012-06-24 Michael ShirtsMerge "Fix mdp_opt formatting of expanded ensemble... tree | commitdiff
2012-06-23 Roland SchulzFix illegal usage of MPI_Comm_create tree | commitdiff
2012-06-22 Christoph JunghansMerge "Simple patch for openmm_wrapper.cpp" into releas... tree | commitdiff
2012-06-21 Erik LindahlFixed gcc inline assembly issue with PIC and older... tree | commitdiff
2012-06-21 David van der SpoelFixes #961 - Shake reports wrong error tree | commitdiff
2012-06-20 Roland SchulzFix gmx_fatal for serial compilation tree | commitdiff
2012-06-20 Erik MarklundCorrect normalization for HB-contact c-correlation. tree | commitdiff
2012-06-19 Mark AbrahamMerge "Fixes #882 - looping bug in trxio.c" into relea... tree | commitdiff
2012-06-19 Christoph JunghansMerge "Quiet linker on BlueGene" into release-4-5-patches tree | commitdiff
2012-06-18 Christoph JunghansMerge "Fix g_lie counting last frame twice" into releas... tree | commitdiff
2012-06-18 Martin Hoeflinggmx_dyecoupl: check selected groups from user tree | commitdiff
2012-06-16 Erik LindahlNew CPU detection & AVX/SSE code, removed raw assembly... tree | commitdiff
2012-06-16 David van der SpoelFixes #882 - looping bug in trxio.c tree | commitdiff
2012-06-15 Justin LemkulSimple patch for openmm_wrapper.cpp tree | commitdiff
2012-06-15 Erik MarklundMakes g_hbond -contact work tree | commitdiff
2012-06-15 Mark AbrahamFix g_lie counting last frame twice tree | commitdiff
2012-06-15 Christoph JunghansMerge "Work around failure of endianness testing on... tree | commitdiff
2012-06-14 Roland SchulzMerge "Made mdrun more verbose about PME split" into... tree | commitdiff
2012-06-11 Carsten KutznerSmall fix for g_tune_pme tree | commitdiff
2012-06-08 Christoph JunghansMerge "Added more suggested strategies to error message... tree | commitdiff
2012-06-06 Mark AbrahamFix endian test functionality tree | commitdiff
2012-06-04 Michael ShirtsMerging in free energy, exp. ensemble, & andersen t... tree | commitdiff
2012-06-04 Mark AbrahamAdded more suggested strategies to error message tree | commitdiff
2012-06-01 Roland SchulzMerge release-4-5-patches into release-4-6 tree | commitdiff
2012-06-01 Christoph JunghansMerge "Use External BLAS/LAPACK by default" into releas... tree | commitdiff
2012-06-01 Christoph JunghansMerge "Replace our fftpack version with Numpy's version... tree | commitdiff
2012-06-01 Roland SchulzReplace our fftpack version with Numpy's version tree | commitdiff
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