| 2010-11-08 |
Carsten Kutzner | Enforced rotatin: Put in check for acos value; enhanced... |
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| 2010-11-08 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
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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 |
Pär Bjelkmar | More atom-based charge groups in CHARMM (termini and... |
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| 2010-11-05 |
Carsten Kutzner | Flexible RMSD fitting is now optionally mass-weighted |
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| 2010-11-05 |
Carsten Kutzner | Print warning when reference file is set but could... |
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| 2010-11-05 |
Berk Hess | pdb2gmx now puts atoms with cgnr=-1 in separate charge... |
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| 2010-11-05 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
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| 2010-11-04 |
Roland Schulz | print more information in case of lock error |
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| 2010-11-04 |
Carsten Kutzner | Doxygen comment for dd_make_local_rotation_groups |
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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 |
Carsten Kutzner | Merge branch 'release-4-5-patches' into rotation-4-5 |
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| 2010-11-04 |
Carsten Kutzner | Updated normalization factor |
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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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| 2010-11-02 |
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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| 2010-10-13 |
Teemu Murtola | Fixed selection problems with a minus sign. |
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| 2010-10-13 |
Teemu Murtola | Fixed valgrind warnings in selections. |
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| 2010-10-13 |
Teemu Murtola | Fixed more selection negation segfaults. |
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| 2010-10-13 |
Teemu Murtola | Fixed segfaults with negations in selections. |
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| 2010-10-13 |
Roland Schulz | make sure that the MANPATH is not set to only GMXMANPATH |
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| 2010-10-12 |
Berk Hess | added note to g_density for using g_energy for normal... |
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| 2010-10-12 |
Berk Hess | fixed incorrect dispersion correction for TPI with... |
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| 2010-10-11 |
Roland Schulz | fixed spelling |
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| 2010-10-09 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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| 2010-10-09 |
Erik Lindahl | Fixed uninitialized variable warning in grompp.c |
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| 2010-10-09 |
Roland Shulz | fixed d3b582c73 |
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| 2010-10-09 |
Roland Shulz | fixed 624db1bb |
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| 2010-10-08 |
Berk Hess | fixed typo in checkpoint warning |
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| 2010-10-08 |
Berk Hess | made combination of tpi and pme work again in parallel |
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| 2010-10-08 |
Berk Hess | fixed combination of tpic with pme, pme mesh energy... |
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| 2010-10-08 |
David van der... | Merge branch 'release-4-5-patches' of git.gromacs.org... |
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| 2010-10-08 |
Christoph Junghans | CMake: another fortran fix |
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| 2010-10-08 |
Sander Pronk | Now really fixed locking of log file. |
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| 2010-10-08 |
Roland Schulz | fixed locking of log file - broken by d750b9ce |
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| 2010-10-07 |
hess | Made Charmm27 DNA and RNA termini (Michel Cuendet)... |
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| 2010-10-07 |
Sander Pronk | cmake LIB environment variable check, and GMXRC check... |
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| 2010-10-07 |
David van der... | Fixed compilation issues with C99 compatibility. |
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| 2010-10-07 |
David van der... | Fixes and small additions to g_wham, due to Jochen... |
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| 2010-10-07 |
hess | fixed genbox producing incorrect residue names with... |
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| 2010-10-07 |
Roland Schulz | added a comment about assumptions of aligned memory |
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| 2010-10-06 |
Christoph Junghans | CMake: fortran fix |
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| 2010-10-06 |
Szilard Pall | fixed syntax error from commit bd5b2724 |
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| 2010-10-05 |
Christoph Junghans | cmake: give openmm default suffixes |
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| 2010-10-05 |
Christoph Junghans | cmake: install-mdrun should not install pkg-config... |
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| 2010-10-05 |
Sander Pronk | Modified FORTRAN and threads warning. |
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| 2010-10-05 |
Szilard Pall | improved option compatibility checking with OpenMM |
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| 2010-10-05 |
Berk Hess | made grompp mdp input file non-optional, fixes bugzilla 577 |
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| 2010-10-05 |
Berk Hess | added fail-safe check for OpenMM with double precision |
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| 2010-10-05 |
Berk Hess | renamed mdp setting Ace-approx to Ace-approximation |
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| 2010-10-05 |
Berk Hess | fixed completely incorrect pressure scaling with nstlis... |
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| 2010-10-05 |
Mark Abraham | Fix manual references for 'continuation', rather than... |
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