| 2010-09-20 |
Per Larsson | Changes to GB non-polar solvation calculations |
tree | commitdiff |
| 2010-09-16 |
Pär Bjelkmar | Merge branch 'release-4-5-patches' of git://git.gromacs... |
tree | commitdiff |
| 2010-09-16 |
Pär Bjelkmar | Atom-based charge groups in CHARMM. |
tree | commitdiff |
| 2010-09-14 |
Mark Abraham | Formatting fixes to documentation |
tree | commitdiff |
| 2010-09-12 |
David van der Spoel | Fixed demo to work with new pdb2gmx that requires two... |
tree | commitdiff |
| 2010-09-10 |
Berk Hess | removed tip5p from charmm27.ff/watermodels.dat, since... |
tree | commitdiff |
| 2010-09-09 |
Mark Abraham | Added TIP5p to CHARMM forcefield by analogy with AMBER0... |
tree | commitdiff |
| 2010-09-08 |
Per Larsson | Fixed atomtype H0 for GBSA in amber03 |
tree | commitdiff |
| 2010-09-08 |
Berk Hess | added MCH3S atom type for Charmm for virtual sites... |
tree | commitdiff |
| 2010-09-02 |
Rossen Apostolov | Another missing CMake file. |
tree | commitdiff |
| 2010-09-01 |
Mark Abraham | Formatting fixes to documentation |
tree | commitdiff |
| 2010-09-01 |
Mark Abraham | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-09-01 |
Mark Abraham | make_opt.html now doesn't use <h4>, rather it uses... |
tree | commitdiff |
| 2010-09-01 |
Mark Abraham | General fixes |
tree | commitdiff |
| 2010-08-31 |
Erik Lindahl | Moved buggy and unsupported g_sdf to contrib directory... |
tree | commitdiff |
| 2010-08-30 |
Christoph Junghans | fixed Template.mak |
tree | commitdiff |
| 2010-08-27 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-27 |
Sander Pronk | Some documentation changes. |
tree | commitdiff |
| 2010-08-26 |
Sander Pronk | Free energy writing to ener.edr and four new options... |
tree | commitdiff |
| 2010-08-26 |
Mark Abraham | Made the description of ld_seed and gen_seed seed gener... |
tree | commitdiff |
| 2010-08-26 |
Erik Lindahl | Updated html documentation for release 4.5 |
tree | commitdiff |
| 2010-08-26 |
Mark Abraham | Fixed HTML documentation to use proper '&ge', not ... |
tree | commitdiff |
| 2010-08-26 |
Mark Abraham | Clarified documentation about when gen_vel generates... |
tree | commitdiff |
| 2010-08-25 |
Rossen Apostolov | Redefine the default boolean type to gmx_bool. |
tree | commitdiff |
| 2010-08-24 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-24 |
hess | added Amber terminal His rtp names to residuetypes.dat |
tree | commitdiff |
| 2010-08-24 |
hess | renamed oplsaa HISA to HISD and HISB to HISE in all... |
tree | commitdiff |
| 2010-08-23 |
Rossen Apostolov | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-23 |
Pär Bjelkmar | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-23 |
Pär Bjelkmar | Added CT3 termini and minor edit in doc file. |
tree | commitdiff |
| 2010-08-22 |
Erik Lindahl | Amber force fields now pass validation. Beta status... |
tree | commitdiff |
| 2010-08-18 |
Michael Shirts | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
| 2010-08-18 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-18 |
Erik Lindahl | Modified atom order in Amber nucleotide improper torsio... |
tree | commitdiff |
| 2010-08-18 |
Erik Lindahl | Modified improper torsion atom order in Amber TRP resid... |
tree | commitdiff |
| 2010-08-17 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-17 |
Michael Shirts | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
| 2010-08-17 |
Christoph Junghans | split libs in Template.mak |
tree | commitdiff |
| 2010-08-17 |
Christoph Junghans | make cmake install a CMakeLists.txt for the template... |
tree | commitdiff |
| 2010-08-10 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-10 |
Berk Hess | removed CYS2 from the Amber rtp files |
tree | commitdiff |
| 2010-08-08 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-08 |
Erik Lindahl | Added NHE as an Amber aminoacid residue type |
tree | commitdiff |
| 2010-08-08 |
Erik Lindahl | Copied CK-CB-N*-CT Amber improper to also list CK-CB... |
tree | commitdiff |
| 2010-08-08 |
Berk | moved nstcalcenergy just before nstenergy in mdp, log... |
tree | commitdiff |
| 2010-08-06 |
Roland Schulz | Merge branch 'release-4-5-patches' of ssh://git.gromacs... |
tree | commitdiff |
| 2010-08-06 |
Berk | removed + from opls NA ion in ions.tip, overlooked... |
tree | commitdiff |
| 2010-08-06 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-05 |
Berk Hess | sc_sigma now also sets the minimum value for the soft... |
tree | commitdiff |
| 2010-08-04 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-04 |
Berk Hess | grompp automatic nstcalcenergy setting now takes small... |
tree | commitdiff |
| 2010-08-04 |
Rossen Apostolov | Fix share/html/online/mdp_opt.html. |
tree | commitdiff |
| 2010-08-02 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
tree | commitdiff |
| 2010-08-02 |
Erik Lindahl | Fixed build issue for template program in double precision |
tree | commitdiff |
| 2010-08-02 |
Berk Hess | corrected LJ on H of charmm tips3p |
tree | commitdiff |
| 2010-08-02 |
Pär Bjelkmar | Added CHARMM references |
tree | commitdiff |
| 2010-08-01 |
Erik Lindahl | Added ion classes to residuetypes.dat |
tree | commitdiff |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-30 |
Berk | added mdp parameters nsttcouple and nstpcouple |
tree | commitdiff |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-29 |
Berk | updated the #define names for amber99sb and amber99sb... |
tree | commitdiff |
| 2010-07-29 |
Berk | updated the charmm ff comments for the new water model... |
tree | commitdiff |
| 2010-07-29 |
Berk | updated the charmm ff comments for the new water model... |
tree | commitdiff |
| 2010-07-29 |
Rossen Apostolov | Removed OpenMM interface from autoconf, use CMake inste... |
tree | commitdiff |
| 2010-07-29 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-29 |
Erik Lindahl | Added residuedefinitions for water, and introduced... |
tree | commitdiff |
| 2010-07-29 |
Rossen Apostolov | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-29 |
Berk | Merge branch 'master' of git@git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-29 |
Berk | corrected the Amber (unused) #define |
tree | commitdiff |
| 2010-07-29 |
Berk | put ion molecule definitions for GROMOS and OPLS back... |
tree | commitdiff |
| 2010-07-29 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-29 |
Berk | ion molecule, residue and atom names are now capitals... |
tree | commitdiff |
| 2010-07-29 |
Berk Hess | completed partial rename of CYN to CYS for Amber |
tree | commitdiff |
| 2010-07-29 |
Berk | added 12-6 wall potential |
tree | commitdiff |
| 2010-07-29 |
Christoph Junghans | Merge branch 'master' of git://git.gromacs.org/gromacs |
tree | commitdiff |
| 2010-07-28 |
Christoph Junghans | Merge branch 'master' of git://git.gromacs.org/gromacs |
tree | commitdiff |
| 2010-07-28 |
Christoph Junghans | updated template program to new header style and added... |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | corrected the Amber aminoacids.r2b files |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | replaced the Charmm vsite parameters (which were OPLS... |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | corrected a vsite parameter in the amber ff's |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | corrected Cl atom name in amber ions.itp |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | amber ff atomtypes change: corrected masses, removed... |
tree | commitdiff |
| 2010-07-28 |
Berk Hess | update of amber03 aminoacids.rtp, accidentally left... |
tree | commitdiff |
| 2010-07-27 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | corrected mistakes in amber03 gbsa.itp |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | fixed typo in Makefile |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | moved ff_dum.itp to the gmx and gromos ff directories |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | corrected the amber vsite parameters |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | added his to opls r2b file |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | made the ff file naming of amber and charmm consistent... |
tree | commitdiff |
| 2010-07-27 |
Berk Hess | corrected the amber water model files |
tree | commitdiff |
| 2010-07-26 |
Erik Lindahl | Added lots of missing cmakedefines to config.h.cmakein |
tree | commitdiff |
| 2010-07-26 |
Sander Pronk | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-26 |
Berk Hess | renamed amber LYP to LYS and changed names for water... |
tree | commitdiff |
| 2010-07-26 |
Berk Hess | removed HOH from amber rna.hdb |
tree | commitdiff |
| 2010-07-26 |
Berk Hess | added missing entries for amber rna.hdb |
tree | commitdiff |
| 2010-07-26 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs |
tree | commitdiff |
| 2010-07-26 |
Erik Lindahl | Added NME to the list of amino acid names |
tree | commitdiff |
| 2010-07-26 |
Berk Hess | cleaned up Amber hdb's and added HO4 |
tree | commitdiff |
| 2010-07-26 |
Berk Hess | renamed atom types from amber99_? etc. to the original... |
tree | commitdiff |
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