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added Verlet scheme and NxN non-bonded functionality
[alexxy/gromacs.git]
/
src
/
kernel
/
grompp.c
2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
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2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-08-02
Christoph Junghans
Add note about SD integrator and t-coupling
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2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
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2012-07-05
Roland Schulz
Build man-pages instead of distributing them in the...
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2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-29
David van der Spoel
Merge "changed number of iatoms for F_SETTLE from 1...
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-27
Berk Hess
changed number of iatoms for F_SETTLE from 1 to 3
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2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
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2012-04-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-03-28
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-03-16
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-02-29
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-02-23
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-21
Christoph Junghans
Merge "changed default epsilon-rf value to 0" into...
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2012-02-19
Berk Hess
Merge "Generate warnings for QMMM usage" into release-4-6
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2012-02-15
Gerrit Groenhof
Generate warnings for QMMM usage
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2012-02-08
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-01-25
Roland Schulz
Merge "Merge release-4-5-patches into release-4-6"...
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2012-01-19
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-01-15
Christoph Junghans
Merge "Added CMake Toolchain file for BlueGene/P" into...
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2012-01-13
Roland Schulz
Merge "Fixed MSVC compiling with plug-in support" into...
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2012-01-10
Christoph Junghans
Adds AdResS feature to gromacs
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2012-01-04
Christoph Junghans
Merge "Documented the function of g_cluster -cl -noav...
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2012-01-04
David van der Spoel
Introduced fatal error in grompp for incorrect use...
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2011-12-26
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2011-12-20
Roland Schulz
Merge release-4-5-patches into release-4-6
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2011-12-19
Carsten Kutzner
Enforced rotation
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2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-03-23
Justin Lemkul
Tons of small fixes to documentation.
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2011-03-22
Justin Lemkul
Lots of editorial fixes to descriptions, etc. to make...
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2011-03-08
Mark Abraham
Added grompp note about avoiding zero-step EM
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-01-29
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-28
Mark Abraham
Improved grompp documentation
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2011-01-26
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-23
Mark Abraham
Improved consistency of text style usage
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2011-01-14
Justin Lemkul
Fixes to grompp -maxwarn documentation. Issue ID #627
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2010-11-05
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-11-04
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 Spoel
Fixed bug 608 by throwing a fatal error in grompp.
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2010-10-28
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-22
Per Larsson
Added a check in grompp for the case with particles...
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2010-10-09
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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2010-10-08
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-05
Berk Hess
made grompp mdp input file non-optional, fixes bugzilla 577
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2010-09-22
Berk Hess
added a warning/note for bond oscillational periods...
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2010-09-13
Berk Hess
fixed grompp -t frame choice for trajectories with...
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2010-09-13
Berk Hess
added check and warning for no velocities in grompp...
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2010-08-30
hess
small changes to grompp documentation
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-02
Erik Lindahl
Removed unused variable that caused a warning
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2010-08-01
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-01
Roland Schulz
added missing initialization
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2010-07-10
Michael Shirts
Fixed minor formatting conflict.
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2010-07-08
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-07
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-05
Maarten Wolf
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-07-05
Berk Hess
removed a lot of slow FFT grid sizes from calc_grid...
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2010-06-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-24
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-23
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-06-22
Sander Pronk
Most (if not all) file operations are now thread safe.
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-05-26
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-05-25
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-05-24
David van der Spoel
Removed C++ style comments in mdrun.
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2010-05-07
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-02
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-04-29
Berk Hess
Merge commit 'origin/master' into 2dpme
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2010-04-28
Berk Hess
fixed the grompp -e option and added notes on checkpoin...
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2010-04-27
Berk Hess
resolved merge conflicts
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2010-03-12
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-03-07
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-03-02
Berk Hess
added option to init_warning to turn all warnings into...
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2010-03-02
Berk Hess
moved all global variables for input file checking...
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2010-03-01
Berk Hess
split off warninp.c with input reading warning routines...
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2010-03-01
Berk Hess
added charge group size check to grompp
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2010-02-19
Berk
the pme load ratio calculation now takes charge perturb...
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2010-01-26
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-25
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-25
Sander Pronk
Fixed output_env member functions (names, support for...
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2010-01-22
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-22
Berk Hess
added warning for using full electrostatics without...
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2010-01-22
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-21
David van der Spoel
Made programs less verbose about atomprops and about...
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-13
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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