| 2010-11-15 |
Carsten Kutzner | Enforced rotation: define Gaussian norm |
tree | commitdiff |
| 2010-11-15 |
Carsten Kutzner | Enforced rotation: use the right tpx_version |
tree | commitdiff |
| 2010-11-15 |
Carsten Kutzner | Enforced rotation: set the right tpx_version |
tree | commitdiff |
| 2010-11-15 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
tree | commitdiff |
| 2010-11-12 |
Mark Abraham | Minor trjconv documentation formatting fix |
tree | commitdiff |
| 2010-11-12 |
Mark Abraham | g_densmap -od writes a .dat file and prevents writing... |
tree | commitdiff |
| 2010-11-09 |
Berk Hess | added -resnr option to editconf |
tree | commitdiff |
| 2010-11-09 |
Berk Hess | fixed compiler warning in pdb2gmx.c |
tree | commitdiff |
| 2010-11-08 |
Roland Schulz | making error message for vmdio clearer (bug 598) |
tree | commitdiff |
| 2010-11-08 |
Rossen Apostolov | Added support for Altivec kernels on POWERPC. |
tree | commitdiff |
| 2010-11-08 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-11-08 |
Carsten Kutzner | Enforced rotatin: Put in check for acos value; enhanced... |
tree | commitdiff |
| 2010-11-08 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
tree | commitdiff |
| 2010-11-07 |
Mark Abraham | Made mdrun exit with a fatal error for EM or NM with... |
tree | commitdiff |
| 2010-11-06 |
Mark Abraham | Fixed .xvg legends for g_sas options -or and -oa |
tree | commitdiff |
| 2010-11-05 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-11-05 |
Carsten Kutzner | Flexible RMSD fitting is now optionally mass-weighted |
tree | commitdiff |
| 2010-11-05 |
Carsten Kutzner | Print warning when reference file is set but could... |
tree | commitdiff |
| 2010-11-05 |
Berk Hess | pdb2gmx now puts atoms with cgnr=-1 in separate charge... |
tree | commitdiff |
| 2010-11-05 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
tree | commitdiff |
| 2010-11-04 |
Roland Schulz | print more information in case of lock error |
tree | commitdiff |
| 2010-11-04 |
Carsten Kutzner | Doxygen comment for dd_make_local_rotation_groups |
tree | commitdiff |
| 2010-11-04 |
Berk Hess | Fixed md.log being opened twice when appending, which... |
tree | commitdiff |
| 2010-11-04 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
tree | commitdiff |
| 2010-11-04 |
Carsten Kutzner | Updated normalization factor |
tree | commitdiff |
| 2010-11-04 |
hess | clarified GB parameter error messages in grompp |
tree | commitdiff |
| 2010-11-02 |
Berk Hess | fixed incorrect print in fatal error on charge group... |
tree | commitdiff |
| 2010-11-02 |
Berk Hess | proper defined of MAX_CHARGEGROUP_SIZE=32 in a single... |
tree | commitdiff |
| 2010-11-02 |
David van der Spoel | Fixed bug 608 by throwing a fatal error in grompp. |
tree | commitdiff |
| 2010-11-02 |
Sander Pronk | Fixed double precision energy file reading + box matrix... |
tree | commitdiff |
| 2010-10-30 |
Rossen Apostolov | For MPI builds, CMake will first try to compile a sampl... |
tree | commitdiff |
| 2010-10-30 |
Sander Pronk | Added Windows macro for snprintf. |
tree | commitdiff |
| 2010-10-29 |
Rossen Apostolov | added g_kinetics to the CMake build scripts |
tree | commitdiff |
| 2010-10-29 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-10-29 |
Carsten Kutzner | Fixed segv in gmx_hbond |
tree | commitdiff |
| 2010-10-29 |
Szilard Pall | fixed the default for OpenMM plugin dir location (bug... |
tree | commitdiff |
| 2010-10-29 |
Szilard Pall | fixed make install-mdrun issue (bug #605) |
tree | commitdiff |
| 2010-10-28 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-10-28 |
Per Larsson | Fixed a bug in the all-vs-all sse gb kernels, where... |
tree | commitdiff |
| 2010-10-28 |
Berk Hess | fixed pdb2gmx chain merging bug (bugzilla 544) |
tree | commitdiff |
| 2010-10-27 |
hess | changed fftw2_empty to fftw3_empty in gmx_fft_fftw3.c |
tree | commitdiff |
| 2010-10-26 |
Berk Hess | fixed cycle print type cast issue on certain platforms... |
tree | commitdiff |
| 2010-10-24 |
Mark Abraham | Don't sprintf variable-sized input into fixed-size... |
tree | commitdiff |
| 2010-10-22 |
Mark Abraham | Re-enabled for BlueGene/L an optimization in the BG... |
tree | commitdiff |
| 2010-10-22 |
Mark Abraham | Made GMX_POWERPC_INVSQRT work properly on Power6 and... |
tree | commitdiff |
| 2010-10-22 |
Carsten Kutzner | Fixed segv in g_potential. Field output has now also... |
tree | commitdiff |
| 2010-10-22 |
Per Larsson | Added a check in grompp for the case with particles... |
tree | commitdiff |
| 2010-10-21 |
Berk Hess | clarified make_ndx error message |
tree | commitdiff |
| 2010-10-20 |
Mark Abraham | Fixed cmake to work with BlueGene/L. This fix does... |
tree | commitdiff |
| 2010-10-20 |
Sander Pronk | file reading error messages in g_bar less confusing. |
tree | commitdiff |
| 2010-10-20 |
Per Larsson | Removed code for calculating logarithms using a table |
tree | commitdiff |
| 2010-10-19 |
Berk Hess | changed enxio warning into fatal errors by default... |
tree | commitdiff |
| 2010-10-19 |
Per Larsson | Fixed a compiler warning introduced by commit 9ccc786e4... |
tree | commitdiff |
| 2010-10-18 |
Per Larsson | Double precision GB energies are now summed corrently... |
tree | commitdiff |
| 2010-10-18 |
Sander Pronk | Tries recovery during errors in .edr files. |
tree | commitdiff |
| 2010-10-18 |
Sander Pronk | Better time checks in .edrs wihtout version numbers. |
tree | commitdiff |
| 2010-10-18 |
Sander Pronk | More stringent .edr file data checks. |
tree | commitdiff |
| 2010-10-18 |
Teemu Murtola | Use CMake install for install-mdrun (bugs #549, #555) |
tree | commitdiff |
| 2010-10-18 |
Berk Hess | fixed possible overflow of unused variable in lincs |
tree | commitdiff |
| 2010-10-18 |
Berk Hess | added checks for rare events that would make variables... |
tree | commitdiff |
| 2010-10-15 |
Berk Hess | more fixes for TPI with PME, now really fixed bugzilla 590 |
tree | commitdiff |
| 2010-10-13 |
Berk Hess | fixed g_velacc -m not automatically using -s |
tree | commitdiff |
| 2010-10-13 |
Teemu Murtola | Fixed selection problems with a minus sign. |
tree | commitdiff |
| 2010-10-13 |
Teemu Murtola | Fixed valgrind warnings in selections. |
tree | commitdiff |
| 2010-10-13 |
Teemu Murtola | Fixed more selection negation segfaults. |
tree | commitdiff |
| 2010-10-13 |
Teemu Murtola | Fixed segfaults with negations in selections. |
tree | commitdiff |
| 2010-10-12 |
Berk Hess | added note to g_density for using g_energy for normal... |
tree | commitdiff |
| 2010-10-12 |
Berk Hess | fixed incorrect dispersion correction for TPI with... |
tree | commitdiff |
| 2010-10-09 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-10-09 |
Erik Lindahl | Fixed uninitialized variable warning in grompp.c |
tree | commitdiff |
| 2010-10-08 |
Berk Hess | fixed typo in checkpoint warning |
tree | commitdiff |
| 2010-10-08 |
Berk Hess | made combination of tpi and pme work again in parallel |
tree | commitdiff |
| 2010-10-08 |
Berk Hess | fixed combination of tpic with pme, pme mesh energy... |
tree | commitdiff |
| 2010-10-08 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-10-08 |
Sander Pronk | Now really fixed locking of log file. |
tree | commitdiff |
| 2010-10-08 |
Roland Schulz | fixed locking of log file - broken by d750b9ce |
tree | commitdiff |
| 2010-10-07 |
David van der Spoel | Fixed compilation issues with C99 compatibility. |
tree | commitdiff |
| 2010-10-07 |
David van der Spoel | Fixes and small additions to g_wham, due to Jochen... |
tree | commitdiff |
| 2010-10-07 |
hess | fixed genbox producing incorrect residue names with... |
tree | commitdiff |
| 2010-10-07 |
Roland Schulz | added a comment about assumptions of aligned memory |
tree | commitdiff |
| 2010-10-06 |
Christoph Junghans | CMake: fortran fix |
tree | commitdiff |
| 2010-10-05 |
Christoph Junghans | cmake: give openmm default suffixes |
tree | commitdiff |
| 2010-10-05 |
Christoph Junghans | cmake: install-mdrun should not install pkg-config... |
tree | commitdiff |
| 2010-10-05 |
Berk Hess | made grompp mdp input file non-optional, fixes bugzilla 577 |
tree | commitdiff |
| 2010-10-05 |
Berk Hess | added fail-safe check for OpenMM with double precision |
tree | commitdiff |
| 2010-10-05 |
Berk Hess | renamed mdp setting Ace-approx to Ace-approximation |
tree | commitdiff |
| 2010-10-05 |
Berk Hess | fixed completely incorrect pressure scaling with nstlis... |
tree | commitdiff |
| 2010-10-05 |
Mark Abraham | mk_dlist() changed its parameter list, so its declarati... |
tree | commitdiff |
| 2010-10-04 |
Roland Schulz | fix broken check for dlopen (by Christoph Junghans... |
tree | commitdiff |
| 2010-10-01 |
Roland Schulz | fix FFTW3 interface for non aligned memory |
tree | commitdiff |
| 2010-10-01 |
Szilard Pall | make install-mdrun now installes shared libs (fix for... |
tree | commitdiff |
| 2010-09-30 |
Berk Hess | changed the grompp charge group radii to always check... |
tree | commitdiff |
| 2010-09-30 |
Roland Schulz | made vmdio work with older api version (e.g. vmd 1... |
tree | commitdiff |
| 2010-09-28 |
David van der Spoel | Re-added g_kinetics to src/tools/Makefile.am |
tree | commitdiff |
| 2010-09-27 |
Roland Schulz | include "error.h" was not neccessary and caused problem... |
tree | commitdiff |
| 2010-09-26 |
Roland Schulz | 1) gmx_fio_seek was not returning correct return value... |
tree | commitdiff |
| 2010-09-25 |
Rossen Apostolov | Reverted changes to md_openmm.c, get rid of 'nan' in... |
tree | commitdiff |
| 2010-09-25 |
Rossen Apostolov | mdrun-gpu now doesn't output individual energy term... |
tree | commitdiff |
| 2010-09-23 |
Mark Abraham | Fixes for g_chi for bugzilla 569, so that it now uses... |
tree | commitdiff |
| 2010-09-23 |
Mark Abraham | Extensions to the gmx_residuetypes_t API to meet the... |
tree | commitdiff |
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biod.pnpi.spb.ru / alexxy / gromacs.git / history