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Redefine the default boolean type to gmx_bool.
[alexxy/gromacs.git]
/
include
/
update.h
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-22
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-22
Erik Lindahl
Cleaned up all installed headers to remove strict depen...
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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
Additional fixes to the nsttcouple and nstpcouple worki...
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2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-17
Berk Hess
added function rescale_velocities
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2010-08-03
Berk Hess
made vrescale and Berendsen tcouple work with VV, altho...
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2010-07-29
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-07-28
Christoph Junghans
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-07-28
Christoph Junghans
fixed rest of include typos in headers
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2010-07-21
Berk
corrected the order of the parallel inputrec and state...
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2010-07-12
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-07-10
Michael Shirts
Fixed minor formatting conflict.
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2010-07-10
Michael Shirts
Fixing the include file definition for trotter_update.
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2010-06-27
David van der Spoel
Added missing argument step to trotter_update. How...
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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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2010-02-05
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-02-04
Berk Hess
made VV bufstate reallocation cleaner
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-17
Michael Shirts
Revisions to harmonize velocity verlet with Berk's...
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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
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-12-19
Michael Shirts
Some bug fixes for the dispersion correction.
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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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2009-12-05
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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2009-11-30
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-27
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-27
Sander Pronk
C++ fixes: fixed 'extern "C"' in header files m-z.
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2009-11-20
Michael Shirts
Working with velocity verlet / harmonic bonds with...
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2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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2009-11-18
Michael Shirts
Fix for kinetic average energy.
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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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2009-11-05
Michael Shirts
Committing changes to have the arguments to compute_glo...
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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
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
Making more drastic changes to try to get a conserved...
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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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2009-04-09
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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2008-10-09
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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2008-07-03
hess
removed the t_groups pointer from init_md which caused...
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2008-07-01
carsten
Removed essential dynamics pointer from the update...
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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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2008-04-11
hess
implemented checkpoint files
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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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2008-01-04
hess
moved the sum_epot call into do_force, added dispcorr...
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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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2007-09-13
hess
implemented automated nl update also for parrinello...
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2007-09-11
hess
implemented automated neighbor list updating frequency...
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2007-07-31
hess
added cycle count for constraints and made some more...
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2007-04-19
hess
made bd and sd work with DD and removed all static...
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2007-04-18
hess
mdrun now print the conserved energy for NVT Nose-Hoove...
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2007-04-02
hess
abstracted away the constraint and lincs data types
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2007-03-30
hess
complete rewrite of the pull code, now works in paralle...
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2007-02-13
hess
added pbc=xy and walls, added a separate mdp option...
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2007-01-03
hess
removed unused vold and vt arrays
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2007-01-02
hess
removed the nsb struct and moved all the particle decom...
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