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Fixed indexing typo, and definition of Suzuki-Yashida constants array
[alexxy/gromacs.git]
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share
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2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-14
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-14
David van der Spoel
Changed atomnumber for OS (opls_179, opls_180) to 8...
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commitdiff
2009-12-11
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-12-07
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-12-07
David van der Spoel
Updated
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commitdiff
2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-11-30
Roland Schulz
close all files with ffclose which are opened with...
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commitdiff
2009-11-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-11-11
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-11-10
David van der Spoel
Added 2!!!
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commitdiff
2009-10-23
Sander Pronk
Removed refs to charmm files in share/top/Makefile.am
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commitdiff
2009-10-21
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-10-21
Erik Lindahl
Removed charmm files from git for now, since it wont...
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commitdiff
2009-10-06
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-10-06
Teemu Murtola
Autoconf checks for regular expression support.
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commitdiff
2009-09-29
Teemu Murtola
Default groups for selections from a file.
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commitdiff
2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-09-18
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-09-18
Teemu Murtola
The analysis tool template compiles again.
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commitdiff
2009-09-18
Berk Hess
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-09-18
Berk Hess
added more options for free-energy molecule coupling
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commitdiff
2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
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commitdiff
2009-08-04
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-08-03
Berk Hess
changed the twin-range integrator to a symplectic Trott...
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commitdiff
2009-07-15
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-07-15
Berk Hess
updated the energy file format to store averages over...
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commitdiff
2009-07-14
Berk Hess
added mdp parameters nstcalcenergy and rlistlong and...
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commitdiff
2009-07-10
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-07-04
Roland Schulz
updated link
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commitdiff
2009-06-22
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-06-18
Berk Hess
added missing angle parameters for ACE
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commitdiff
2009-06-16
Berk Hess
fixed incorrect atom names in improper for NH2 which...
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commitdiff
2009-06-05
Erik Lindahl
Removed CVS-specific entries from Cmake config files.
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commitdiff
2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
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commitdiff
2009-06-02
per
Fixed errors in parsing html to tex for implicit solven...
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commitdiff
2009-06-02
per
Fixed a typo in the implcit_solvent section
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commitdiff
2009-06-02
per
Added information about implict solvent mdp options
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commitdiff
2009-06-02
per
Added documentation about mdp options for implicit...
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commitdiff
2009-06-02
hess
implemented exact v-rescale thermostating for small...
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commitdiff
2009-05-26
hess
fixed some details for cylinder pulling
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commitdiff
2009-05-26
hess
made simuations without cut-off work with DD
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commitdiff
2009-05-18
hess
removed restrictions on grid ns
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commitdiff
2009-05-14
hess
implemented cylinder pulling on axes different from...
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commitdiff
2009-05-12
rschulz
merge changes from relaease to head
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commitdiff
2009-05-12
rschulz
addding ffcharmm to force field selection. Reverted...
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commitdiff
2009-05-07
spoel
Fixed typos
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commitdiff
2009-05-02
spoel
Removed strange characters.
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commitdiff
2009-04-29
carsten
Added an extra line for chain separators so that do_dss...
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commitdiff
2009-04-19
spoel
Updated
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commitdiff
2009-04-01
hess
added peptide dihedrals for ACE and NAC
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commitdiff
2009-03-31
teemu
Initial commit of dynamic selection and trajectory...
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commitdiff
2009-03-30
hess
renamed dgdl to dhdl
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commitdiff
2009-03-30
hess
added warning for artifacts with coulombtype=switch...
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commitdiff
2009-03-14
spoel
Updated
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commitdiff
2009-03-14
spoel
Added 1
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commitdiff
2009-03-01
lindahl
Added binary and data install targets for cmake
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commitdiff
2009-02-24
spoel
Added 1
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commitdiff
2009-02-23
pronk
Made cpp preprocessor work on .mdp files.
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commitdiff
2009-02-13
spoel
Updated
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commitdiff
2009-02-13
spoel
Added routines for handling qhop data. This is not...
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commitdiff
2009-02-12
spoel
Merging in fixes from 4.0
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commitdiff
2009-02-04
spoel
Updated
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commitdiff
2009-01-30
lindahl
Initial commit of generalized born electrostatics....
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commitdiff
2009-01-20
lindahl
Merged changes from 4.0.3 release into HEAD.
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commitdiff
2009-01-17
spoel
All tables were identical, this has been fixed
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commitdiff
2008-12-16
hess
implemented PME with TPI
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commitdiff
2008-11-14
hess
removed line that say that -DFLEXIBLE helps minimizatio...
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commitdiff
2008-10-31
hess
added more details to the pull_pbcatom description
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commitdiff
2008-10-23
hess
fixed pull_dim not working for geometry distance
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commitdiff
2008-10-10
lindahl
Merged in changes from final 4.0 release into head...
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commitdiff
2008-09-24
spoel
Merged fixes from 4.0 stable branch
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commitdiff
2008-09-19
hess
added note on exact energy averages for nstenergy
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commitdiff
2008-09-18
spoel
Removed
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commitdiff
2008-09-17
hess
added note on PME accuracy for load optimization
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commitdiff
2008-09-17
hess
fixed a typo
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commitdiff
2008-09-14
spoel
Udated
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commitdiff
2008-09-12
spoel
Added two
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commitdiff
2008-09-11
spoel
Updated
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commitdiff
2008-09-09
spoel
Updated
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commitdiff
2008-09-09
spoel
2 new!
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commitdiff
2008-09-07
spoel
Will be superseded by another file.
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commitdiff
2008-08-31
spoel
Added 2
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commitdiff
2008-08-30
spoel
Added
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commitdiff
2008-08-27
hess
added notes about the conserved energy quantity
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commitdiff
2008-08-19
lindahl
Updated build tools and bumped version to 4.0_beta1.
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commitdiff
2008-08-11
hess
added checkpointing
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commitdiff
2008-08-08
spoel
Removed the notion that H has mass 0
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commitdiff
2008-07-24
hess
implemented velocity rescaling thermostat and fixed...
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commitdiff
2008-07-23
hess
corrected for constant_force pull option
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commitdiff
2008-07-01
carsten
Removed the no longer existing logfrq option.
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commitdiff
2008-06-25
hess
changed the default value pull_kB1 to pull_k1
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commitdiff
2008-06-19
hess
added more info on pull kB
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commitdiff
2008-06-19
hess
implemented fep for the umbrella k in COM pulling
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commitdiff
2008-06-02
spoel
Updated
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commitdiff
2008-06-02
spoel
Updated
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commitdiff
2008-05-29
hess
updated for read_tps_conf
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commitdiff
2008-05-22
spoel
Updated
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commitdiff
2008-05-15
hess
added the virial contribution for position restraints
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commitdiff
2008-05-10
spoel
Fixed inconsistency
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commitdiff
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biod.pnpi.spb.ru / alexxy / gromacs.git / history