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[alexxy/gromacs.git] / src /
2011-08-02 Carsten KutznerTypo. tree | commitdiff
2011-08-02 Berk Hessmade trjconv -novel work again, fixes #722 tree | commitdiff
2011-07-29 Carsten KutznerFixed calculation of max and min number of PME-only... tree | commitdiff
2011-07-22 Michael Shirtsnumber of degrees of freedom can be fractional -- in... tree | commitdiff
2011-07-20 Justin A. LemkulRemoved jargon and abbreviations from pdb2gmx. tree | commitdiff
2011-07-20 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-07-20 David van der SpoelAdded initialization of arrays after srenew call. tree | commitdiff
2011-07-17 Mark AbrahamStreamlined small part of pdb2gmx tree | commitdiff
2011-07-15 Mark AbrahamReading a .g96 trajectory now causes fatal error tree | commitdiff
2011-07-13 Berk Hessfixed div by 0 in compute_io, fixes #778 tree | commitdiff
2011-07-11 Mark AbrahamFix some identifier naming issues in last commit tree | commitdiff
2011-07-11 Mark AbrahamAvoided some integer overflows tree | commitdiff
2011-07-08 Mark AbrahamClarified use of OPLS/AA zwitterion termini tree | commitdiff
2011-07-08 Mark AbrahamFixed improper file close with GB and mdrun -debug tree | commitdiff
2011-07-08 Mark AbrahamMade pdb2gmx error message less cryptic tree | commitdiff
2011-07-01 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-07-01 Christoph Junghansdl lib was missing in libgmx.pc if GMX_DLOPEN is enabled tree | commitdiff
2011-07-01 Justin A. LemkulFixed PME citation. tree | commitdiff
2011-06-29 Justin A. LemkulFixes for g_bar output. Units are now correct. tree | commitdiff
2011-06-29 Mark AbrahamRevert "draft" tree | commitdiff
2011-06-29 Mark AbrahamImproved error message and documentation tree | commitdiff
2011-06-29 Mark Abrahamdraft tree | commitdiff
2011-06-23 Berk Hesstpbconv can now read cpt files, fixes #741 tree | commitdiff
2011-06-22 Berk Hessfixed convergence of multiple pull constraints tree | commitdiff
2011-06-21 Justin A. LemkulFixed typos. tree | commitdiff
2011-06-21 Justin A. LemkulMade grompp fatal error a little more explicit. tree | commitdiff
2011-06-21 Mark AbrahamExpanded LINCS warning text tree | commitdiff
2011-06-20 Sander PronkFixed symtab buffer error message. tree | commitdiff
2011-06-10 Berk Hessfixed grompp enx Nose-Hoover Xi reading, fixes #759 tree | commitdiff
2011-06-10 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-06-09 Justin A. Lemkulgenion and genbox now print in a consistent manner. tree | commitdiff
2011-06-09 Christoph JunghansMerge branch 'release-4-5-patches' of git://git.gromacs... tree | commitdiff
2011-06-09 Christoph JunghansAdded a comment where bPhobics comes from tree | commitdiff
2011-06-09 Berk Hessfixed dirrent_t memory allocation issue on Solaris... tree | commitdiff
2011-06-08 Christoph Junghansremoved duplicated bPhobics function (thx to Francois... tree | commitdiff
2011-06-08 Christoph Junghanscmake: remove selection/test* from gmxlib sources tree | commitdiff
2011-06-08 Sander PronkAdded support for SunCC on Solaris/SPARC. tree | commitdiff
2011-06-08 Sander PronkAdressed over-eager warnings that gcc 4.5 generates. tree | commitdiff
2011-06-08 Justin A. LemkulMinor clarifications to g_rotacf help information. tree | commitdiff
2011-06-07 Mark AbrahamFixed spelling of reproducible tree | commitdiff
2011-05-31 David van der SpoelFurther patches to fluctuation code and density of... tree | commitdiff
2011-05-31 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-05-30 Carsten KutznerFlooding as harm. restraint: Abort when origin position... tree | commitdiff
2011-05-23 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-05-23 David van der SpoelRe-implemented the fluctuation analysis, based on Entha... tree | commitdiff
2011-05-17 Berk Hessfixed minor memory leak with particle decomposition... tree | commitdiff
2011-05-15 Roland Schulzcorrected typo: if(errno=EINVAL) tree | commitdiff
2011-05-12 Berk Hessremoved memory allocation/free during constraining tree | commitdiff
2011-05-11 Mark AbrahamAdded reference to g_sas -h tree | commitdiff
2011-05-11 Mark AbrahamCleaned up g_sas help text tree | commitdiff
2011-05-11 Justin A. LemkulFixed typo. tree | commitdiff
2011-05-10 Justin A. LemkulFixed g_dipoles help description. Fixed spacing and... tree | commitdiff
2011-05-10 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-05-10 Erik MarklundIncreased debugging output tree | commitdiff
2011-05-10 Erik MarklundFixed long standing bug where the merging resulted... tree | commitdiff
2011-05-09 Mark AbrahamAdded hint about calling trjconv more than once tree | commitdiff
2011-05-09 Mark AbrahamSpaced out paragraphs in trjconv help tree | commitdiff
2011-05-07 David van der SpoelAdded computation of A and U. tree | commitdiff
2011-05-06 David van der SpoelUpdated, made default tolerance for bisector more strin... tree | commitdiff
2011-05-06 David van der SpoelFixed weight functions and added -dump option (hidden... tree | commitdiff
2011-05-06 David van der SpoelUpdated. Fixed computation of frequency. tree | commitdiff
2011-05-06 David van der SpoelMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-05-05 Erik LindahlMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2011-05-02 David van der SpoelUpdated the eqn for computing Delta. Now get roughly... tree | commitdiff
2011-05-02 Mark AbrahamRemoved duplicate definition of md_print_warning() tree | commitdiff
2011-05-02 Erik MarklundCommented out re-declaration of md_print_warning() tree | commitdiff
2011-05-02 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-05-02 Erik Marklundremoved parentheses that caused problem with openmp tree | commitdiff
2011-05-02 Erik MarklundChanged isfinite() to combination of isinf() and isnan() tree | commitdiff
2011-05-01 David van der SpoelMultiplied the DoS by the timestep (between frames). tree | commitdiff
2011-04-26 David van der SpoelUpdated. Now computes diffusion from the VACF. tree | commitdiff
2011-04-23 David van der SpoelFixed x-axis to be in reciprocal cm. tree | commitdiff
2011-04-23 David van der SpoelFurther updates. Still not perfect. tree | commitdiff
2011-04-22 David van der SpoelAdded stuff to compute cP and S. Not complete yet. tree | commitdiff
2011-04-22 Sander PronkBetter checks for pthread_setaffinity_np(). tree | commitdiff
2011-04-22 Sander PronkHard CPU affinity is set when Nthreads == Ncores. tree | commitdiff
2011-04-21 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... tree | commitdiff
2011-04-21 Erik MarklundFixed NaN/Inf in acf tree | commitdiff
2011-04-21 David van der SpoelUpdated to compute the fluidicity. Added refs for citation. tree | commitdiff
2011-04-21 Sander PronkWindows build fix. tree | commitdiff
2011-04-21 Sander PronkAdded one last missing header in md_support.c tree | commitdiff
2011-04-21 Berk Hessremoved an natoms*natoms double loop in index.c tree | commitdiff
2011-04-21 Sander PronkFixed thread_mpi's Makefile.am to not include removed... tree | commitdiff
2011-04-21 Sander PronkAdded prototypes for functions in md_support.c to mdrun.h tree | commitdiff
2011-04-21 David van der SpoelFirst version of a Density of States analysis tool. tree | commitdiff
2011-04-20 Sander PronkRevert "NUMA aware memory allocators get called (for... tree | commitdiff
2011-04-20 Sander PronkNUMA aware memory allocators get called (for Windows). tree | commitdiff
2011-04-20 Sander PronkNew thread_mpi library, with NUMA aware allocator for... tree | commitdiff
2011-04-19 Justin A. LemkulMade Gromacs compile again. tree | commitdiff
2011-04-19 Justin A. LemkulSmall improvement to g_protonate, to use gmx_strdup... tree | commitdiff
2011-04-14 Mark AbrahamRemoved unnecessary #includes tree | commitdiff
2011-04-14 Mark AbrahamDeleted duplicated code tree | commitdiff
2011-04-14 Mark AbrahamMoved various support functions for do_md into mdlib tree | commitdiff
2011-04-14 Mark AbrahamMoved iterated-constraints code into mdlib tree | commitdiff
2011-04-14 Mark AbrahamMoved heuristic neighbor-list code into mdlib tree | commitdiff
2011-04-14 Mark AbrahamFixed code duplication tree | commitdiff
2011-04-11 Justin A. LemkulRevision to previous commit: fixed typo and now bugs... tree | commitdiff
2011-04-11 Justin A. LemkulMade g_protonate (partially) work. tree | commitdiff
2011-04-10 David van der SpoelMerge branch 'release-4-5-patches' of git.gromacs.org... tree | commitdiff
2011-04-08 Szilard Pallfixed g_tune_pme to pass correctly boolean arguments... tree | commitdiff
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