biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅ next
Added two new bonded functions.
[alexxy/gromacs.git]
/
src
/
mdlib
/
shellfc.c
2012-01-25
David van der Spoel
Added two new bonded functions.
blob
|
commitdiff
|
raw
2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
blob
|
commitdiff
|
raw
|
diff to current
2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
blob
|
commitdiff
|
raw
|
diff to current
2011-03-07
Berk Hess
removed a global #atoms alloc in mdrun initialization
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
2010-06-09
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
2010-03-12
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-03-07
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
blob
|
commitdiff
|
raw
|
diff to current
2010-03-01
Berk Hess
split off chargegroup.c from pbc.c and tpi.c from minim...
blob
|
commitdiff
|
raw
|
diff to current
2010-01-05
Roland Schulz
Undo Michael's accidental commits with:
blob
|
commitdiff
|
raw
|
diff to current
2010-01-04
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
blob
|
commitdiff
|
raw
|
diff to current
2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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
Committing to merge
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
2009-12-17
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
2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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
before I make any other mistakes . . .
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
2009-09-14
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
2009-06-18
Sander Pronk
Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...
blob
|
commitdiff
|
raw
|
diff to current
2009-06-18
Berk Hess
removed static variables and rearranged some data struc...
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
2009-04-09
hess
replaced the global buf vector by local vectors
blob
|
commitdiff
|
raw
|
diff to current
2009-03-30
hess
renamed dgdl to dhdl
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
2009-01-30
lindahl
Initial commit of generalized born electrostatics....
blob
|
commitdiff
|
raw
|
diff to current
2008-12-01
hess
changed the time and lambda parameters in inputrec...
blob
|
commitdiff
|
raw
|
diff to current
2008-11-23
hess
made pressure/virial calculation optional
blob
|
commitdiff
|
raw
|
diff to current
2008-11-11
hess
fixed shell prediction bug with DD which caused a crash...
blob
|
commitdiff
|
raw
|
diff to current
2008-11-11
hess
fixed shell prediction bug with DD which caused a crash...
blob
|
commitdiff
|
raw
|
diff to current
2008-10-10
lindahl
Merged in changes from final 4.0 release into head...
blob
|
commitdiff
|
raw
|
diff to current
2008-10-07
lindahl
Added copyright statements to files missing them.
blob
|
commitdiff
|
raw
|
diff to current
2008-08-12
hess
introced a new structure for the local topology in...
blob
|
commitdiff
|
raw
|
diff to current
2008-08-11
hess
split the t_group struct into a gmx_ekindata_t struct...
blob
|
commitdiff
|
raw
|
diff to current
2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
blob
|
commitdiff
|
raw
|
diff to current
2008-06-27
hess
fixed shells not working single processor, introduced...
blob
|
commitdiff
|
raw
|
diff to current
2008-06-17
hess
implemented checkpointing for distance and orientation...
blob
|
commitdiff
|
raw
|
diff to current
2008-06-11
hess
replaced all the booleans in the do_force call with...
blob
|
commitdiff
|
raw
|
diff to current
2008-02-28
spoel
Only print to the log file when we have a log file.
blob
|
commitdiff
|
raw
|
diff to current
2008-02-27
hess
fixed bug with pbc=no
blob
|
commitdiff
|
raw
|
diff to current
2008-02-19
hess
shakefirst now calls constrain directly (no longer...
blob
|
commitdiff
|
raw
|
diff to current
2008-02-19
hess
removed subtraction of f_el_recip which was incorrect...
blob
|
commitdiff
|
raw
|
diff to current
2008-02-02
hess
removed a array from t_block for cgs and mols, renamed...
blob
|
commitdiff
|
raw
|
diff to current
2008-01-28
hess
moved sim_nodeid from gmx_domdec_t to commrec_t and...
blob
|
commitdiff
|
raw
|
diff to current
2008-01-04
hess
moved the sum_epot call into do_force, added dispcorr...
blob
|
commitdiff
|
raw
|
diff to current
2008-01-03
hess
merged the pull calls into do_force() and constrain...
blob
|
commitdiff
|
raw
|
diff to current
2007-11-22
hess
enabled flexible constraint to be used together with...
blob
|
commitdiff
|
raw
|
diff to current
2007-11-16
hess
fixed the last DD shell stuff
blob
|
commitdiff
|
raw
|
diff to current
2007-11-16
hess
made the shell code compatible with domain decompositio...
blob
|
commitdiff
|
raw
|
diff to current