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Redefine the default boolean type to gmx_bool.
[alexxy/gromacs.git]
/
src
/
mdlib
/
update.c
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-19
Michael Shirts
Fixed bug with md-vv and with v-rescale
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2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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2010-08-03
Berk Hess
made vrescale and Berendsen tcouple work with VV, altho...
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2010-07-30
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-30
Berk
added mdp parameters nsttcouple and nstpcouple
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2010-07-21
Berk
corrected the order of the parallel inputrec and state...
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-04-27
Berk Hess
resolved merge conflicts
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2010-02-17
Berk Hess
some clean-up in the VV code in do_md and fixed the...
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2010-01-26
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-25
Berk Hess
fixed segv with integrator sd2
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-05
Roland Schulz
Undo Michael's accidental commits with:
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2010-01-04
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
fixed sd (I think).
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2009-12-22
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-22
Sander Pronk
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-22
Sander Pronk
Fixed some small issues - mdrun still doesn't work.
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2009-12-21
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-19
Michael Shirts
Committing to merge
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2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-19
Michael Shirts
Making the code thread safe (removing the static ints...
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2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-17
Michael Shirts
Changed eiVV2 to eiVVAK, and "md-vv2" to "md-vv-avek...
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2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-04
Michael Shirts
Rewrite of the half-step ekin for velocity verlet,...
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2009-11-28
Michael Shirts
Majority of commits for correct checkpointing.
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2009-11-23
Michael Shirts
Apparently works with all the methods now, both with...
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2009-11-22
Michael Shirts
Checking in code that does all but NPT average Ekin.
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2009-11-20
Michael Shirts
Working with velocity verlet / harmonic bonds with...
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2009-11-20
Michael Shirts
Almost working now! not vv for average kinetic energy...
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2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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2009-11-17
Michael Shirts
bug fix for leap.
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2009-11-17
Michael Shirts
Some fixes for starting with constraints. Right now...
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2009-11-15
Michael Shirts
Changed the organization of trotter updates to make...
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2009-11-14
Michael Shirts
changed setup of trotter decomposition to make it easie...
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2009-10-25
Michael Shirts
Bug fix from last commit -- one change.
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2009-10-25
Michael Shirts
added changes to take alpha out of the ir->opts. now...
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2009-10-25
Michael Shirts
Made changes suggested by Berk.
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2009-09-26
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-26
Michael Shirts
Now we are getting energy conservation with NPT, and...
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2009-09-23
Michael Shirts
before I make any other mistakes . . .
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2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-23
Michael Shirts
Code now almost conserves energy. I should investigate...
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2009-09-19
Michael Shirts
About to make more drastic changes to try to fix conser...
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2009-09-18
Michael Shirts
A number of changes to try to rationalize constraints...
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2009-09-14
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-14
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2009-09-09
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-09-09
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2009-09-07
Michael Shirts
A number of changes to gromacs_mrs. Almost working...
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2009-09-07
Roland Schulz
renamed gmx_step_t to gmx_large_int_t. gmx_large_int_t...
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2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
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2009-08-04
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-03
Berk Hess
changed the twin-range integrator to a symplectic Trott...
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2009-07-14
Berk Hess
added mdp parameters nstcalcenergy and rlistlong and...
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2009-06-17
Sander Pronk
Merge branch 'thread_mpi'
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2009-06-17
Berk Hess
removed static variables
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2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
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2009-06-03
hess
moved the cos accel if statement into calc_ke_part
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2009-06-03
hess
updated for C++ compilation
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2009-06-02
hess
implemented exact v-rescale thermostating for small...
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2009-05-13
hess
fixed v-rescale and Berendsen segv with PR p-couplingwi...
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2009-05-13
hess
fixed v-rescale and Berendsen segv with PR p-coupling...
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2009-04-09
hess
replaced the global buf vector by local vectors
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2009-02-02
hess
changed most step count variables from int to gmx_step_t
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2008-11-23
hess
made pressure/virial calculation optional
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2008-10-15
hess
set velocity for frozen dof with nose-hoover integratio...
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2008-10-15
hess
set velocity for frozen dof with nose-hoover integratio...
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2008-10-09
hess
added missing coordinate scaling for Parrinello-Rahman...
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2008-10-09
hess
added missing coordinate scaling for Parrinello-Rahman...
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2008-09-21
hess
fixed the slight kinetic energy mismatch at continuatio...
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2008-09-21
hess
fixed the slight kinetic energy mismatch at continuatio...
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2008-08-12
hess
introced a new structure for the local topology in...
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2008-08-11
hess
split the t_group struct into a gmx_ekindata_t struct...
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2008-07-24
hess
implemented velocity rescaling thermostat and fixed...
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2008-07-01
carsten
edsam pointer no longer needed in update. Removed do_ed...
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2008-06-18
hess
the deform reference box is now only set after reading...
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2008-06-18
hess
fixed binary exact checkpoint continuation with pressur...
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2008-06-17
hess
implemented checkpointing for distance and orientation...
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2008-06-10
hess
moved the Berendsen lambda initialization to a separate...
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2008-04-15
hess
fixed checkpointing for parallel SD simulations
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2008-04-11
hess
implemented checkpoint files
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2008-03-14
hess
made the two step SD integrator the default sd again
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2008-02-19
hess
shakefirst now calls constrain directly (no longer...
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2008-02-13
hess
implemented box shape preservation for (semi)isotropic...
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2008-02-03
hess
implemented Berendsen coupling with -nosum
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2008-01-11
hess
made two separate sd integrator options
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2008-01-08
hess
implemented domain decomposition for steep and cg
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2008-01-03
hess
merged the pull calls into do_force() and constrain...
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2007-11-27
hess
removed global variable stdlog
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