biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Fix constraint virial with multiple time stepping
[alexxy/gromacs.git]
/
include
/
update.h
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
blob
|
commitdiff
|
raw
2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
blob
|
commitdiff
|
raw
|
diff to current
2013-04-19
Teemu Murtola
Merge branch 'release-4-5-patches'
blob
|
commitdiff
|
raw
|
diff to current
2013-03-26
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2013-01-22
Mark Abraham
Merge "added missing cleanup of some nbnxn_cuda data...
blob
|
commitdiff
|
raw
|
diff to current
2013-01-18
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2013-01-18
Roland Schulz
Code beautification with uncrustify
blob
|
commitdiff
|
raw
|
diff to current
2013-01-18
Mark Abraham
Fixing copyright issues and code contributors
blob
|
commitdiff
|
raw
|
diff to current
2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2013-01-11
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-11-29
Mark Abraham
Update copyright statements and change license to LGPL
blob
|
commitdiff
|
raw
|
diff to current
2012-11-27
Roland Schulz
Add visibility defines
blob
|
commitdiff
|
raw
|
diff to current
2012-11-26
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-11-20
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-11-03
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
blob
|
commitdiff
|
raw
|
diff to current
2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
blob
|
commitdiff
|
raw
|
diff to current
2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
blob
|
commitdiff
|
raw
|
diff to current
2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
blob
|
commitdiff
|
raw
|
diff to current
2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
blob
|
commitdiff
|
raw
|
diff to current
2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
blob
|
commitdiff
|
raw
|
diff to current
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
blob
|
commitdiff
|
raw
|
diff to current
2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-22
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-22
Erik Lindahl
Cleaned up all installed headers to remove strict depen...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple worki...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
blob
|
commitdiff
|
raw
|
diff to current
2010-08-17
Berk Hess
added function rescale_velocities
blob
|
commitdiff
|
raw
|
diff to current
2010-08-03
Berk Hess
made vrescale and Berendsen tcouple work with VV, altho...
blob
|
commitdiff
|
raw
|
diff to current
2010-07-29
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-07-28
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-07-28
Christoph Junghans
fixed rest of include typos in headers
blob
|
commitdiff
|
raw
|
diff to current
2010-07-21
Berk
corrected the order of the parallel inputrec and state...
blob
|
commitdiff
|
raw
|
diff to current
2010-07-12
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-07-10
Michael Shirts
Fixed minor formatting conflict.
blob
|
commitdiff
|
raw
|
diff to current
2010-07-10
Michael Shirts
Fixing the include file definition for trotter_update.
blob
|
commitdiff
|
raw
|
diff to current
2010-06-27
David van der Spoel
Added missing argument step to trotter_update. How...
blob
|
commitdiff
|
raw
|
diff to current
2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
blob
|
commitdiff
|
raw
|
diff to current
2010-04-27
Berk Hess
resolved merge conflicts
blob
|
commitdiff
|
raw
|
diff to current
2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
blob
|
commitdiff
|
raw
|
diff to current
2010-02-05
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-02-04
Berk Hess
made VV bufstate reallocation cleaner
blob
|
commitdiff
|
raw
|
diff to current
2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-01-17
Michael Shirts
Revisions to harmonize velocity verlet with Berk's...
blob
|
commitdiff
|
raw
|
diff to current
2009-12-21
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-19
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-19
Michael Shirts
Some bug fixes for the dispersion correction.
blob
|
commitdiff
|
raw
|
diff to current
2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-19
Michael Shirts
Making the code thread safe (removing the static ints...
blob
|
commitdiff
|
raw
|
diff to current
2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-04
Michael Shirts
Rewrite of the half-step ekin for velocity verlet,...
blob
|
commitdiff
|
raw
|
diff to current
2009-11-30
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-11-27
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-11-27
Sander Pronk
C++ fixes: fixed 'extern "C"' in header files m-z.
blob
|
commitdiff
|
raw
|
diff to current
2009-11-20
Michael Shirts
Working with velocity verlet / harmonic bonds with...
blob
|
commitdiff
|
raw
|
diff to current
2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
blob
|
commitdiff
|
raw
|
diff to current
2009-11-18
Michael Shirts
Fix for kinetic average energy.
blob
|
commitdiff
|
raw
|
diff to current
2009-11-15
Michael Shirts
Changed the organization of trotter updates to make...
blob
|
commitdiff
|
raw
|
diff to current
2009-11-14
Michael Shirts
changed setup of trotter decomposition to make it easie...
blob
|
commitdiff
|
raw
|
diff to current
2009-11-05
Michael Shirts
Committing changes to have the arguments to compute_glo...
blob
|
commitdiff
|
raw
|
diff to current
2009-10-25
Michael Shirts
Made changes suggested by Berk.
blob
|
commitdiff
|
raw
|
diff to current
2009-09-26
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-26
Michael Shirts
Now we are getting energy conservation with NPT, and...
blob
|
commitdiff
|
raw
|
diff to current
2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-23
Michael Shirts
Code now almost conserves energy. I should investigate...
blob
|
commitdiff
|
raw
|
diff to current
2009-09-19
Michael Shirts
Making more drastic changes to try to get a conserved...
blob
|
commitdiff
|
raw
|
diff to current
2009-09-18
Michael Shirts
A number of changes to try to rationalize constraints...
blob
|
commitdiff
|
raw
|
diff to current
2009-09-14
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-14
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-09
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-09
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-09-07
Michael Shirts
A number of changes to gromacs_mrs. Almost working...
blob
|
commitdiff
|
raw
|
diff to current
2009-09-07
Roland Schulz
renamed gmx_step_t to gmx_large_int_t. gmx_large_int_t...
blob
|
commitdiff
|
raw
|
diff to current
2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
blob
|
commitdiff
|
raw
|
diff to current
2009-08-04
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-08-03
Berk Hess
changed the twin-range integrator to a symplectic Trott...
blob
|
commitdiff
|
raw
|
diff to current
2009-07-14
Berk Hess
added mdp parameters nstcalcenergy and rlistlong and...
blob
|
commitdiff
|
raw
|
diff to current
2009-06-17
Sander Pronk
Merge branch 'thread_mpi'
blob
|
commitdiff
|
raw
|
diff to current
2009-06-17
Berk Hess
removed static variables
blob
|
commitdiff
|
raw
|
diff to current
2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
blob
|
commitdiff
|
raw
|
diff to current
2009-06-03
hess
moved the cos accel if statement into calc_ke_part
blob
|
commitdiff
|
raw
|
diff to current
2009-04-09
hess
replaced the global buf vector by local vectors
blob
|
commitdiff
|
raw
|
diff to current
2009-02-02
hess
changed most step count variables from int to gmx_step_t
blob
|
commitdiff
|
raw
|
diff to current
2008-11-23
hess
made pressure/virial calculation optional
blob
|
commitdiff
|
raw
|
diff to current
2008-10-09
hess
added missing coordinate scaling for Parrinello-Rahman...
blob
|
commitdiff
|
raw
|
diff to current
2008-10-09
hess
added missing coordinate scaling for Parrinello-Rahman...
blob
|
commitdiff
|
raw
|
diff to current
2008-09-21
hess
fixed the slight kinetic energy mismatch at continuatio...
blob
|
commitdiff
|
raw
|
diff to current
2008-09-21
hess
fixed the slight kinetic energy mismatch at continuatio...
blob
|
commitdiff
|
raw
|
diff to current
next