2011-01-14 |
Justin Lemkul | Fixes to grompp -maxwarn documentation. Issue ID #627 |
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2011-01-13 |
Mark Abraham | Made src/kernel/repl_ex.c legible |
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2011-01-10 |
Berk Hess | fixed zero viscosity energy/log file output with cos_ac... |
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2011-01-07 |
Mark Abraham | Added note that g_msd -mol does treat PBC (by making... |
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2011-01-07 |
Mark Abraham | Implemented effective test for MPI_IN_PLACE, thanks... |
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2011-01-06 |
Mark Abraham | Stop CMake defaulting to turning off compiler warnings... |
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2011-01-04 |
ckutzne | Fixed inconvenient output file names if -sep is used... |
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2011-01-04 |
Berk Hess | fixed grompp looking for include files in double relati... |
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2010-12-23 |
David van der... | Fixed bug in statistics which did not allow fitting... |
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2010-12-22 |
Berk Hess | removed incorrect citation print of Engin2010 for pull... |
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2010-12-21 |
Berk Hess | pme.c work-around for MPI fatal error in pme with partt... |
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2010-12-16 |
Berk Hess | fixed incorrect LJ table in mdrun with reppow!=12 |
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2010-12-16 |
Berk Hess | removed editconf warning on box distance with -bt |
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2010-12-13 |
Berk Hess | fixed tpbconv time options leading to negative nsteps... |
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2010-12-11 |
David van der... | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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2010-12-11 |
David van der... | Added 1 quote. |
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2010-12-10 |
Pär Bjelkmar | Added CHARMM neutral lysine, LYN, to residuetypes.dat. |
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2010-12-10 |
Christoph Junghans | Fixed wrong path ordering in GMX.bash introduced in... |
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2010-12-09 |
David van der... | Added fatal error for when people use energy files... |
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2010-12-06 |
Mark Abraham | Added comments and workaround for IBM's BlueGene(/L... |
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2010-12-02 |
ckutzne | Fixed typo. |
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2010-11-29 |
Christoph Junghans | GMXRC.* - fixed bug #614 |
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2010-11-29 |
Christoph Junghans | added power6 flags from Markus Rampp |
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2010-11-28 |
David van der... | Fixed bugzilla 616 about formatting in the help text. |
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2010-11-26 |
David van der... | Fixed SEGV bug in g_sham. |
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2010-11-24 |
Berk Hess | fixed segv in grompp due to gmxcpp not checking for... |
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2010-11-24 |
Christoph Junghans | configure: build shared libs unless mpi enabled (bug... |
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2010-11-22 |
Mark Abraham | Added a hint to the documentation for creating .tpr... |
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2010-11-19 |
Sander Pronk | Fixed TMPI_WAIT_FOR_NO_ONE deadlock. |
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2010-11-18 |
David van der... | Made printing in check_multi_init conditional, dependin... |
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2010-11-12 |
Mark Abraham | Minor trjconv documentation formatting fix |
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2010-11-12 |
Mark Abraham | g_densmap -od writes a .dat file and prevents writing... |
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2010-11-09 |
Rossen Apostolov | New maintanance release: 4.5.3 |
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2010-11-09 |
Berk Hess | added -resnr option to editconf |
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2010-11-09 |
Mark Abraham | GMX_POWERPC_INVSQRT should be OFF in CMakeLists.txt... |
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2010-11-09 |
Berk Hess | fixed compiler warning in pdb2gmx.c |
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2010-11-08 |
Rossen Apostolov | Reverting back GMX_DLOPEN to default ON |
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2010-11-08 |
Roland Schulz | making error message for vmdio clearer (bug 598) |
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2010-11-08 |
Pär Bjelkmar | Deleted redundant charmm27.ff/dna.r2b. |
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2010-11-08 |
Rossen Apostolov | Disable GMX_DLOPEN by default. |
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2010-11-08 |
Rossen Apostolov | Added support for Altivec kernels on POWERPC. |
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2010-11-08 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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2010-11-07 |
Mark Abraham | Made mdrun exit with a fatal error for EM or NM with... |
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2010-11-06 |
Mark Abraham | Fixed .xvg legends for g_sas options -or and -oa |
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2010-11-05 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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2010-11-05 |
Pär Bjelkmar | More atom-based charge groups in CHARMM (termini and... |
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2010-11-05 |
Berk Hess | pdb2gmx now puts atoms with cgnr=-1 in separate charge... |
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2010-11-04 |
Roland Schulz | print more information in case of lock error |
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2010-11-04 |
Berk Hess | Fixed md.log being opened twice when appending, which... |
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2010-11-04 |
hess | added GB params for charmm MCH3S |
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2010-11-04 |
hess | clarified GB parameter error messages in grompp |
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2010-11-03 |
Szilard Pall | now it's possible to run binaries in the build tree... |
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2010-11-02 |
Berk Hess | fixed incorrect print in fatal error on charge group... |
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2010-11-02 |
Berk Hess | proper defined of MAX_CHARGEGROUP_SIZE=32 in a single... |
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2010-11-02 |
David van der... | Fixed bug 608 by throwing a fatal error in grompp. |
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2010-11-02 |
Sander Pronk | Fixed double precision energy file reading + box matrix... |
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2010-11-02 |
hess | fixed incorrect y result in mvmul_ur0, only used in... |
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2010-10-30 |
Rossen Apostolov | Added back the "-dev" suffixes to the version strings. |
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2010-10-30 |
Rossen Apostolov | New bugfix release: 4.5.2 |
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2010-10-30 |
Rossen Apostolov | For MPI builds, CMake will first try to compile a sampl... |
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2010-10-30 |
Sander Pronk | Added Windows macro for snprintf. |
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2010-10-29 |
Rossen Apostolov | added g_kinetics to the CMake build scripts |
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2010-10-29 |
Szilard Pall | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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2010-10-29 |
Szilard Pall | enabled GMX_PREFER_STATIC_LIBS CMake option for CYGWIN |
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2010-10-29 |
Carsten Kutzner | Fixed segv in gmx_hbond |
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2010-10-29 |
Szilard Pall | fixed the default for OpenMM plugin dir location (bug... |
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2010-10-29 |
Szilard Pall | fixed make install-mdrun issue (bug #605) |
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2010-10-29 |
Szilard Pall | (re)added "-dev" suffix for the CMake hardcoded version... |
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2010-10-29 |
Szilard Pall | added CMake option GMX_PREFER_STATIC_LIBS (also fixes... |
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2010-10-28 |
David van der... | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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2010-10-28 |
Per Larsson | Fixed a bug in the all-vs-all sse gb kernels, where... |
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2010-10-28 |
Berk Hess | added HEM to HEME renaming for Gromos and Charmm ff's |
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2010-10-28 |
Berk Hess | fixed pdb2gmx chain merging bug (bugzilla 544) |
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2010-10-27 |
hess | changed fftw2_empty to fftw3_empty in gmx_fft_fftw3.c |
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2010-10-26 |
Berk Hess | fixed cycle print type cast issue on certain platforms... |
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2010-10-24 |
Mark Abraham | Don't sprintf variable-sized input into fixed-size... |
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2010-10-22 |
Mark Abraham | Re-enabled for BlueGene/L an optimization in the BG... |
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2010-10-22 |
Mark Abraham | Rearranged cmake+BlueGene solution to have the same... |
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2010-10-22 |
Mark Abraham | Made GMX_POWERPC_INVSQRT work properly on Power6 and... |
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2010-10-22 |
Mark Abraham | Power6 FORTRAN kernels do not work on PPC440 or PPC450... |
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2010-10-22 |
Mark Abraham | Fixing a trivial mangle introduced in b5d842ff1d94174b6... |
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2010-10-22 |
Carsten Kutzner | Fixed segv in g_potential. Field output has now also... |
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2010-10-22 |
Per Larsson | Added a check in grompp for the case with particles... |
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2010-10-21 |
Berk Hess | clarified make_ndx error message |
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2010-10-20 |
Mark Abraham | Fixed cmake to work with BlueGene/L. This fix does... |
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2010-10-20 |
Sander Pronk | file reading error messages in g_bar less confusing. |
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2010-10-20 |
Per Larsson | Removed code for calculating logarithms using a table |
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2010-10-19 |
Berk Hess | changed enxio warning into fatal errors by default... |
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2010-10-19 |
Per Larsson | Fixed a compiler warning introduced by commit 9ccc786e4... |
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2010-10-19 |
Per Larsson | Replaced _mm_castsi128_pd with gmx_mm_castsi128_pd... |
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2010-10-18 |
Per Larsson | Double precision GB energies are now summed corrently... |
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2010-10-18 |
Sander Pronk | Tries recovery during errors in .edr files. |
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2010-10-18 |
Sander Pronk | Better time checks in .edrs wihtout version numbers. |
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2010-10-18 |
Sander Pronk | More stringent .edr file data checks. |
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2010-10-18 |
Berk Hess | fixed atom type name case for methanol.itp in gromos43a1.ff |
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2010-10-18 |
Teemu Murtola | Use CMake install for install-mdrun (bugs #549, #555) |
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2010-10-18 |
Berk Hess | fixed possible overflow of unused variable in lincs |
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2010-10-18 |
Berk Hess | added checks for rare events that would make variables... |
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2010-10-15 |
Berk Hess | more fixes for TPI with PME, now really fixed bugzilla 590 |
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2010-10-13 |
Berk Hess | fixed g_velacc -m not automatically using -s |
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