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Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
[alexxy/gromacs.git]
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share
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2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-23
Pär Bjelkmar
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-23
Pär Bjelkmar
Added CT3 termini and minor edit in doc file.
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commitdiff
2010-08-22
Erik Lindahl
Amber force fields now pass validation. Beta status...
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commitdiff
2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-18
Erik Lindahl
Modified atom order in Amber nucleotide improper torsio...
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commitdiff
2010-08-18
Erik Lindahl
Modified improper torsion atom order in Amber TRP resid...
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commitdiff
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2010-08-17
Christoph Junghans
split libs in Template.mak
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commitdiff
2010-08-17
Christoph Junghans
make cmake install a CMakeLists.txt for the template...
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commitdiff
2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-10
Berk Hess
removed CYS2 from the Amber rtp files
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commitdiff
2010-08-08
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-08
Erik Lindahl
Added NHE as an Amber aminoacid residue type
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commitdiff
2010-08-08
Erik Lindahl
Copied CK-CB-N*-CT Amber improper to also list CK-CB...
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commitdiff
2010-08-08
Berk
moved nstcalcenergy just before nstenergy in mdp, log...
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commitdiff
2010-08-06
Roland Schulz
Merge branch 'release-4-5-patches' of ssh://git.gromacs...
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commitdiff
2010-08-06
Berk
removed + from opls NA ion in ions.tip, overlooked...
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commitdiff
2010-08-06
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-05
Berk Hess
sc_sigma now also sets the minimum value for the soft...
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commitdiff
2010-08-04
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-04
Berk Hess
grompp automatic nstcalcenergy setting now takes small...
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commitdiff
2010-08-04
Rossen Apostolov
Fix share/html/online/mdp_opt.html.
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commitdiff
2010-08-02
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2010-08-02
Erik Lindahl
Fixed build issue for template program in double precision
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commitdiff
2010-08-02
Berk Hess
corrected LJ on H of charmm tips3p
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commitdiff
2010-08-02
Pär Bjelkmar
Added CHARMM references
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commitdiff
2010-08-01
Erik Lindahl
Added ion classes to residuetypes.dat
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commitdiff
2010-07-30
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-07-30
Berk
added mdp parameters nsttcouple and nstpcouple
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commitdiff
2010-07-30
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-07-29
Berk
updated the #define names for amber99sb and amber99sb...
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commitdiff
2010-07-29
Berk
updated the charmm ff comments for the new water model...
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commitdiff
2010-07-29
Berk
updated the charmm ff comments for the new water model...
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commitdiff
2010-07-29
Rossen Apostolov
Removed OpenMM interface from autoconf, use CMake inste...
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commitdiff
2010-07-29
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-07-29
Erik Lindahl
Added residuedefinitions for water, and introduced...
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commitdiff
2010-07-29
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-29
Berk
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2010-07-29
Berk
corrected the Amber (unused) #define
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commitdiff
2010-07-29
Berk
put ion molecule definitions for GROMOS and OPLS back...
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commitdiff
2010-07-29
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-07-29
Berk
ion molecule, residue and atom names are now capitals...
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commitdiff
2010-07-29
Berk Hess
completed partial rename of CYN to CYS for Amber
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commitdiff
2010-07-29
Berk
added 12-6 wall potential
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commitdiff
2010-07-29
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
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commitdiff
2010-07-28
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
tree
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commitdiff
2010-07-28
Christoph Junghans
updated template program to new header style and added...
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commitdiff
2010-07-28
Berk Hess
corrected the Amber aminoacids.r2b files
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commitdiff
2010-07-28
Berk Hess
replaced the Charmm vsite parameters (which were OPLS...
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commitdiff
2010-07-28
Berk Hess
corrected a vsite parameter in the amber ff's
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commitdiff
2010-07-28
Berk Hess
corrected Cl atom name in amber ions.itp
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commitdiff
2010-07-28
Berk Hess
amber ff atomtypes change: corrected masses, removed...
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commitdiff
2010-07-28
Berk Hess
update of amber03 aminoacids.rtp, accidentally left...
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commitdiff
2010-07-27
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2010-07-27
Berk Hess
corrected mistakes in amber03 gbsa.itp
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commitdiff
2010-07-27
Berk Hess
fixed typo in Makefile
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commitdiff
2010-07-27
Berk Hess
moved ff_dum.itp to the gmx and gromos ff directories
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commitdiff
2010-07-27
Berk Hess
corrected the amber vsite parameters
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commitdiff
2010-07-27
Berk Hess
added his to opls r2b file
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commitdiff
2010-07-27
Berk Hess
made the ff file naming of amber and charmm consistent...
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commitdiff
2010-07-27
Berk Hess
corrected the amber water model files
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commitdiff
2010-07-26
Erik Lindahl
Added lots of missing cmakedefines to config.h.cmakein
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commitdiff
2010-07-26
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Berk Hess
renamed amber LYP to LYS and changed names for water...
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commitdiff
2010-07-26
Berk Hess
removed HOH from amber rna.hdb
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commitdiff
2010-07-26
Berk Hess
added missing entries for amber rna.hdb
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commitdiff
2010-07-26
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Erik Lindahl
Added NME to the list of amino acid names
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commitdiff
2010-07-26
Berk Hess
cleaned up Amber hdb's and added HO4
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commitdiff
2010-07-26
Berk Hess
renamed atom types from amber99_? etc. to the original...
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commitdiff
2010-07-26
Berk Hess
removed building block RT from the lists in share/top
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commitdiff
2010-07-26
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Berk Hess
added residue and atom renaming for AMBER dna and rna
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commitdiff
2010-07-26
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Berk Hess
renamed O to O2 in amber rna.rtp
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commitdiff
2010-07-26
Erik Lindahl
Added gbsa.itp to Makefile.am in all amber force fields...
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commitdiff
2010-07-26
Erik Lindahl
Changed to non-prefixed default RNA residue names in...
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commitdiff
2010-07-26
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Erik Lindahl
Changed to non-prefixed default RNA residue names in...
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commitdiff
2010-07-26
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-26
Berk Hess
renamed O to O2 in amber dna.rtp
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commitdiff
2010-07-26
Erik Lindahl
Added gbsa parameters to Amber force fields
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commitdiff
2010-07-25
Erik Lindahl
Added DNA/RNA residue translation tables for charmm27
tree
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commitdiff
2010-07-24
Erik Lindahl
Second batch of file modifications to enable Amber...
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commitdiff
2010-07-24
Erik Lindahl
pdb2gmx changes to support protein/DNA/RNA mixtures...
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commitdiff
2010-07-23
Erik Lindahl
Removed scratch files from amber99
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commitdiff
2010-07-21
Erik Lindahl
Fixed bugs that caused type-4 impropers (same form...
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commitdiff
2010-07-21
Erik Lindahl
Changes to enable Amber99
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commitdiff
2010-07-14
David van der Spoel
Added more atoms to the scattering factor data file.
tree
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commitdiff
2010-07-14
David van der Spoel
Fixed bug 462. pdb2gmx should now produce the correct...
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commitdiff
2010-07-10
Michael Shirts
Fixed minor formatting conflict.
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commitdiff
2010-07-08
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-08
David van der Spoel
Added bondedtypes section to rtp files. It might be...
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commitdiff
2010-07-08
Pär Bjelkmar
Fixed LSN and CYS2 typos in CHARMM ff
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commitdiff
2010-07-08
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-07
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2010-07-06
Per Larsson
Merge branch 'master' of git@git.gromacs.org:gromacs
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