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alexxy/gromacs.git
2011-07-11 Carsten KutznerAdded two missing headers commit | commitdiff | tree | snapshot
2011-07-11 Mark AbrahamFix some identifier naming issues in last commit commit | commitdiff | tree | snapshot
2011-07-11 Mark AbrahamAvoided some integer overflows commit | commitdiff | tree | snapshot
2011-07-08 Mark AbrahamClarified use of OPLS/AA zwitterion termini commit | commitdiff | tree | snapshot
2011-07-08 Mark AbrahamFixed improper file close with GB and mdrun -debug commit | commitdiff | tree | snapshot
2011-07-08 Mark AbrahamMade pdb2gmx error message less cryptic commit | commitdiff | tree | snapshot
2011-07-06 Carsten KutznerAdded globsig.h to include/types/Makefile.am commit | commitdiff | tree | snapshot
2011-07-01 David van der... Merge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-07-01 Christoph Junghansdl lib was missing in libgmx.pc if GMX_DLOPEN is enabled commit | commitdiff | tree | snapshot
2011-07-01 Justin A. LemkulFixed PME citation. commit | commitdiff | tree | snapshot
2011-06-29 Justin A. LemkulFixes for g_bar output. Units are now correct. commit | commitdiff | tree | snapshot
2011-06-29 Mark AbrahamRevert "draft" commit | commitdiff | tree | snapshot
2011-06-29 Mark AbrahamImproved error message and documentation commit | commitdiff | tree | snapshot
2011-06-29 Mark Abrahamdraft commit | commitdiff | tree | snapshot
2011-06-23 Berk Hesstpbconv can now read cpt files, fixes #741 commit | commitdiff | tree | snapshot
2011-06-22 Berk Hessfixed convergence of multiple pull constraints commit | commitdiff | tree | snapshot
2011-06-21 Justin A. LemkulFixed typos. commit | commitdiff | tree | snapshot
2011-06-21 Justin A. LemkulMade grompp fatal error a little more explicit. commit | commitdiff | tree | snapshot
2011-06-21 Mark AbrahamExpanded LINCS warning text commit | commitdiff | tree | snapshot
2011-06-20 Sander PronkFixed symtab buffer error message. commit | commitdiff | tree | snapshot
2011-06-16 Christoph Junghanscmake: rename LIB to GMXLIB to avoid conflict with... commit | commitdiff | tree | snapshot
2011-06-10 Berk Hessfixed grompp enx Nose-Hoover Xi reading, fixes #759 commit | commitdiff | tree | snapshot
2011-06-10 David van der... Merge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-06-09 Justin A. Lemkulgenion and genbox now print in a consistent manner. commit | commitdiff | tree | snapshot
2011-06-09 Christoph JunghansMerge branch 'release-4-5-patches' of git://git.gromacs... commit | commitdiff | tree | snapshot
2011-06-09 Christoph JunghansAdded a comment where bPhobics comes from commit | commitdiff | tree | snapshot
2011-06-09 Berk Hessfixed dirrent_t memory allocation issue on Solaris... commit | commitdiff | tree | snapshot
2011-06-08 Christoph Junghansremoved duplicated bPhobics function (thx to Francois... commit | commitdiff | tree | snapshot
2011-06-08 Christoph Junghanscmake: remove selection/test* from gmxlib sources commit | commitdiff | tree | snapshot
2011-06-08 Sander PronkAdded support for SunCC on Solaris/SPARC. commit | commitdiff | tree | snapshot
2011-06-08 Sander PronkAdressed over-eager warnings that gcc 4.5 generates. commit | commitdiff | tree | snapshot
2011-06-08 Justin A. LemkulMinor clarifications to g_rotacf help information. commit | commitdiff | tree | snapshot
2011-06-07 Mark AbrahamFixed spelling of reproducible commit | commitdiff | tree | snapshot
2011-05-31 David van der... Further patches to fluctuation code and density of... commit | commitdiff | tree | snapshot
2011-05-31 David van der... Added quote. commit | commitdiff | tree | snapshot
2011-05-31 David van der... Merge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-05-30 Carsten KutznerFlooding as harm. restraint: Abort when origin position... commit | commitdiff | tree | snapshot
2011-05-26 Justin A. LemkulFixes to sugar dihedrals. commit | commitdiff | tree | snapshot
2011-05-23 David van der... Merge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-05-23 David van der... Re-implemented the fluctuation analysis, based on Entha... commit | commitdiff | tree | snapshot
2011-05-18 Rossen ApostolovFixed g_tcaf citation in html docs commit | commitdiff | tree | snapshot
2011-05-17 Berk Hessfixed minor memory leak with particle decomposition... commit | commitdiff | tree | snapshot
2011-05-15 Roland Schulzcorrected typo: if(errno=EINVAL) commit | commitdiff | tree | snapshot
2011-05-12 Berk Hessremoved memory allocation/free during constraining commit | commitdiff | tree | snapshot
2011-05-11 Mark AbrahamAdded reference to g_sas -h commit | commitdiff | tree | snapshot
2011-05-11 Mark AbrahamCleaned up g_sas help text commit | commitdiff | tree | snapshot
2011-05-11 Justin A. LemkulFixed typo. commit | commitdiff | tree | snapshot
2011-05-10 Justin A. LemkulFixed g_dipoles help description. Fixed spacing and... commit | commitdiff | tree | snapshot
2011-05-10 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-05-10 Erik MarklundIncreased debugging output commit | commitdiff | tree | snapshot
2011-05-10 Erik MarklundFixed long standing bug where the merging resulted... commit | commitdiff | tree | snapshot
2011-05-09 Mark AbrahamAdded hint about calling trjconv more than once commit | commitdiff | tree | snapshot
2011-05-09 Mark AbrahamSpaced out paragraphs in trjconv help commit | commitdiff | tree | snapshot
2011-05-07 David van der... Added computation of A and U. commit | commitdiff | tree | snapshot
2011-05-06 David van der... Updated, made default tolerance for bisector more strin... commit | commitdiff | tree | snapshot
2011-05-06 David van der... Fixed weight functions and added -dump option (hidden... commit | commitdiff | tree | snapshot
2011-05-06 David van der... Updated. Fixed computation of frequency. commit | commitdiff | tree | snapshot
2011-05-06 David van der... Merge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-05-05 Erik LindahlMerge branch 'release-4-5-patches' of git.gromacs.org... commit | commitdiff | tree | snapshot
2011-05-05 Erik LindahlUpdate doc to clarify that Amber nucleic params are... commit | commitdiff | tree | snapshot
2011-05-02 David van der... Updated the eqn for computing Delta. Now get roughly... commit | commitdiff | tree | snapshot
2011-05-02 Mark AbrahamRemoved duplicate definition of md_print_warning() commit | commitdiff | tree | snapshot
2011-05-02 Erik MarklundCommented out re-declaration of md_print_warning() commit | commitdiff | tree | snapshot
2011-05-02 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-05-02 Erik Marklundremoved parentheses that caused problem with openmp commit | commitdiff | tree | snapshot
2011-05-02 Erik MarklundChanged isfinite() to combination of isinf() and isnan() commit | commitdiff | tree | snapshot
2011-05-01 Mark AbrahamFixed description of .mdp option to "h-bonds" commit | commitdiff | tree | snapshot
2011-05-01 David van der... Multiplied the DoS by the timestep (between frames). commit | commitdiff | tree | snapshot
2011-04-28 Justin A. LemkulSmall fixes to mdp_opt.html commit | commitdiff | tree | snapshot
2011-04-26 David van der... Updated. Now computes diffusion from the VACF. commit | commitdiff | tree | snapshot
2011-04-23 David van der... Fixed x-axis to be in reciprocal cm. commit | commitdiff | tree | snapshot
2011-04-23 David van der... Further updates. Still not perfect. commit | commitdiff | tree | snapshot
2011-04-22 David van der... Added stuff to compute cP and S. Not complete yet. commit | commitdiff | tree | snapshot
2011-04-22 Sander PronkBetter checks for pthread_setaffinity_np(). commit | commitdiff | tree | snapshot
2011-04-22 Sander PronkHard CPU affinity is set when Nthreads == Ncores. commit | commitdiff | tree | snapshot
2011-04-21 Erik MarklundMerge branch 'release-4-5-patches' of git@git.gromacs... commit | commitdiff | tree | snapshot
2011-04-21 Erik MarklundFixed NaN/Inf in acf commit | commitdiff | tree | snapshot
2011-04-21 David van der... Updated to compute the fluidicity. Added refs for citation. commit | commitdiff | tree | snapshot
2011-04-21 Sander PronkWindows build fix. commit | commitdiff | tree | snapshot
2011-04-21 Sander PronkAdded one last missing header in md_support.c commit | commitdiff | tree | snapshot
2011-04-21 Berk Hessremoved an natoms*natoms double loop in index.c commit | commitdiff | tree | snapshot
2011-04-21 Sander PronkFixed thread_mpi's Makefile.am to not include removed... commit | commitdiff | tree | snapshot
2011-04-21 Sander PronkAdded prototypes for functions in md_support.c to mdrun.h commit | commitdiff | tree | snapshot
2011-04-21 David van der... First version of a Density of States analysis tool. commit | commitdiff | tree | snapshot
2011-04-20 Sander PronkRevert "NUMA aware memory allocators get called (for... commit | commitdiff | tree | snapshot
2011-04-20 Sander PronkNUMA aware memory allocators get called (for Windows). commit | commitdiff | tree | snapshot
2011-04-20 Sander PronkNew thread_mpi library, with NUMA aware allocator for... commit | commitdiff | tree | snapshot
2011-04-19 Justin A. LemkulMade Gromacs compile again. commit | commitdiff | tree | snapshot
2011-04-19 Justin A. LemkulSmall improvement to g_protonate, to use gmx_strdup... commit | commitdiff | tree | snapshot
2011-04-16 Justin A. LemkulStandardized spacing of *.ff/ions.itp and fixed some... commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamRemoved unnecessary #includes commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamDeleted duplicated code commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamMoved various support functions for do_md into mdlib commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamMoved iterated-constraints code into mdlib commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamMoved heuristic neighbor-list code into mdlib commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamFixed code duplication commit | commitdiff | tree | snapshot
2011-04-14 Mark AbrahamFixed header #ifndef test commit | commitdiff | tree | snapshot
2011-04-11 Justin A. LemkulRevision to previous commit: fixed typo and now bugs... commit | commitdiff | tree | snapshot
2011-04-11 Justin A. LemkulMade g_protonate (partially) work. commit | commitdiff | tree | snapshot
2011-04-10 Justin A. LemkulAdded a few files to fix the build system. commit | commitdiff | tree | snapshot
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