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Merge branch 'master' of git.gromacs.org:gromacs
[alexxy/gromacs.git]
/
src
/
2010-11-30
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-11-30
ckutzne
Proper appending with enforced rotation output files.
tree
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commitdiff
2010-11-28
David van der Spoel
Merge branch 'release-4-5-patches'
tree
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commitdiff
2010-11-28
David van der Spoel
Fixed bugzilla 616 about formatting in the help text.
tree
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commitdiff
2010-11-26
David van der Spoel
Fixed SEGV bug in g_sham.
tree
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commitdiff
2010-11-26
Carsten Kutzner
Enforced rotation: fixed torque calculation for FLEX...
tree
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commitdiff
2010-11-24
Berk Hess
fixed segv in grompp due to gmxcpp not checking for...
tree
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commitdiff
2010-11-23
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-11-23
Carsten Kutzner
Enforced rotation: code cleanup
tree
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commitdiff
2010-11-22
Mark Abraham
Added a hint to the documentation for creating .tpr...
tree
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commitdiff
2010-11-19
ckutzne
Fixed segv in gmx_pme_error when gromacs compiled with...
tree
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commitdiff
2010-11-18
David van der Spoel
Made printing in check_multi_init conditional, dependin...
tree
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commitdiff
2010-11-18
Carsten Kutzner
Better description of rotation options
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commitdiff
2010-11-17
Carsten Kutzner
Removed unnecessary include
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commitdiff
2010-11-17
Carsten Kutzner
Merge branch 'rotation'
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commitdiff
2010-11-17
Carsten Kutzner
Merge branch 'release-4-5-patches'
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commitdiff
2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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commitdiff
2010-11-15
Carsten Kutzner
Enforced rotation: define Gaussian norm
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commitdiff
2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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commitdiff
2010-11-15
Carsten Kutzner
Enforced rotation: use the right tpx_version
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commitdiff
2010-11-15
Carsten Kutzner
Enforced rotation: set the right tpx_version
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commitdiff
2010-11-15
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
tree
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commitdiff
2010-11-12
Mark Abraham
Minor trjconv documentation formatting fix
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commitdiff
2010-11-12
Mark Abraham
g_densmap -od writes a .dat file and prevents writing...
tree
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commitdiff
2010-11-09
Berk Hess
added -resnr option to editconf
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commitdiff
2010-11-09
Berk Hess
fixed compiler warning in pdb2gmx.c
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commitdiff
2010-11-08
Roland Schulz
making error message for vmdio clearer (bug 598)
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commitdiff
2010-11-08
Rossen Apostolov
Added support for Altivec kernels on POWERPC.
tree
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commitdiff
2010-11-08
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-11-08
Carsten Kutzner
Merge branch 'master' into rotation
tree
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commitdiff
2010-11-08
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
tree
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commitdiff
2010-11-08
Carsten Kutzner
Enforced rotatin: Put in check for acos value; enhanced...
tree
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commitdiff
2010-11-08
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
tree
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commitdiff
2010-11-07
Mark Abraham
Made mdrun exit with a fatal error for EM or NM with...
tree
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commitdiff
2010-11-06
Mark Abraham
Fixed .xvg legends for g_sas options -or and -oa
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commitdiff
2010-11-05
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-11-05
Teemu Murtola
Merge branch 'release-4-5-patches'
tree
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commitdiff
2010-11-05
David van der Spoel
Fixed compilation issue.
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commitdiff
2010-11-05
David van der Spoel
Fixed compilation issue.
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commitdiff
2010-11-05
David van der Spoel
Added flag to gmx_stats_get_point
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commitdiff
2010-11-05
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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commitdiff
2010-11-05
Carsten Kutzner
Flexible RMSD fitting is now optionally mass-weighted
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commitdiff
2010-11-05
Carsten Kutzner
Print warning when reference file is set but could...
tree
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commitdiff
2010-11-05
Berk Hess
pdb2gmx now puts atoms with cgnr=-1 in separate charge...
tree
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commitdiff
2010-11-05
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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commitdiff
2010-11-04
Roland Schulz
print more information in case of lock error
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commitdiff
2010-11-04
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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commitdiff
2010-11-04
Carsten Kutzner
Doxygen comment for dd_make_local_rotation_groups
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commitdiff
2010-11-04
Berk Hess
Fixed md.log being opened twice when appending, which...
tree
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commitdiff
2010-11-04
Carsten Kutzner
Merge branch 'master' into rotation
tree
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commitdiff
2010-11-04
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
tree
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commitdiff
2010-11-04
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
tree
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commitdiff
2010-11-04
Carsten Kutzner
Updated normalization factor
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commitdiff
2010-11-04
hess
clarified GB parameter error messages in grompp
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commitdiff
2010-11-02
Berk Hess
fixed incorrect print in fatal error on charge group...
tree
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commitdiff
2010-11-02
Berk Hess
proper defined of MAX_CHARGEGROUP_SIZE=32 in a single...
tree
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commitdiff
2010-11-02
David van der Spoel
Fixed bug 608 by throwing a fatal error in grompp.
tree
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commitdiff
2010-11-02
Sander Pronk
Fixed double precision energy file reading + box matrix...
tree
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commitdiff
2010-10-30
Rossen Apostolov
For MPI builds, CMake will first try to compile a sampl...
tree
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commitdiff
2010-10-30
Sander Pronk
Added Windows macro for snprintf.
tree
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commitdiff
2010-10-29
Rossen Apostolov
added g_kinetics to the CMake build scripts
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commitdiff
2010-10-29
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-10-29
Carsten Kutzner
Fixed segv in gmx_hbond
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commitdiff
2010-10-29
Szilard Pall
fixed the default for OpenMM plugin dir location (bug...
tree
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commitdiff
2010-10-29
Szilard Pall
fixed make install-mdrun issue (bug #605)
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commitdiff
2010-10-28
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-10-28
David van der Spoel
Fixed bug 604 as requested.
tree
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commitdiff
2010-10-28
Per Larsson
Fixed a bug in the all-vs-all sse gb kernels, where...
tree
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commitdiff
2010-10-28
Berk Hess
fixed pdb2gmx chain merging bug (bugzilla 544)
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commitdiff
2010-10-27
hess
changed fftw2_empty to fftw3_empty in gmx_fft_fftw3.c
tree
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commitdiff
2010-10-26
Berk Hess
fixed cycle print type cast issue on certain platforms...
tree
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commitdiff
2010-10-24
Mark Abraham
Don't sprintf variable-sized input into fixed-size...
tree
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commitdiff
2010-10-22
Mark Abraham
Re-enabled for BlueGene/L an optimization in the BG...
tree
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commitdiff
2010-10-22
Mark Abraham
Made GMX_POWERPC_INVSQRT work properly on Power6 and...
tree
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commitdiff
2010-10-22
Carsten Kutzner
Fixed segv in g_potential. Field output has now also...
tree
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commitdiff
2010-10-22
Per Larsson
Added a check in grompp for the case with particles...
tree
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commitdiff
2010-10-21
Berk Hess
clarified make_ndx error message
tree
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commitdiff
2010-10-20
Mark Abraham
Fixed cmake to work with BlueGene/L. This fix does...
tree
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commitdiff
2010-10-20
Sander Pronk
file reading error messages in g_bar less confusing.
tree
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commitdiff
2010-10-20
Per Larsson
Removed code for calculating logarithms using a table
tree
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commitdiff
2010-10-19
Berk Hess
changed enxio warning into fatal errors by default...
tree
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commitdiff
2010-10-19
Per Larsson
Fixed a compiler warning introduced by commit 9ccc786e4...
tree
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commitdiff
2010-10-18
Per Larsson
Double precision GB energies are now summed corrently...
tree
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commitdiff
2010-10-18
Sander Pronk
Tries recovery during errors in .edr files.
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commitdiff
2010-10-18
Sander Pronk
Better time checks in .edrs wihtout version numbers.
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commitdiff
2010-10-18
Sander Pronk
More stringent .edr file data checks.
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commitdiff
2010-10-18
Teemu Murtola
Use CMake install for install-mdrun (bugs #549, #555)
tree
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commitdiff
2010-10-18
Berk Hess
fixed possible overflow of unused variable in lincs
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commitdiff
2010-10-18
Berk Hess
added checks for rare events that would make variables...
tree
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commitdiff
2010-10-15
Berk Hess
more fixes for TPI with PME, now really fixed bugzilla 590
tree
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commitdiff
2010-10-14
Teemu Murtola
Merge branch 'release-4-5-patches'
tree
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commitdiff
2010-10-13
Berk Hess
fixed g_velacc -m not automatically using -s
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commitdiff
2010-10-13
Teemu Murtola
Fixed selection problems with a minus sign.
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commitdiff
2010-10-13
Teemu Murtola
Fixed valgrind warnings in selections.
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commitdiff
2010-10-13
Teemu Murtola
Fixed more selection negation segfaults.
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commitdiff
2010-10-13
Teemu Murtola
Fixed segfaults with negations in selections.
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commitdiff
2010-10-12
Berk Hess
added note to g_density for using g_energy for normal...
tree
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commitdiff
2010-10-12
Berk Hess
fixed incorrect dispersion correction for TPI with...
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commitdiff
2010-10-09
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-10-09
Erik Lindahl
Fixed uninitialized variable warning in grompp.c
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commitdiff
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