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Redefine the default boolean type to gmx_bool.
[alexxy/gromacs.git]
/
src
/
tools
/
calcpot.c
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
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2010-06-18
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-06-17
Maarten Wolf
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-11
Sander Pronk
Merge branch 'threadspawn'
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2010-06-11
Sander Pronk
Number of threads is now also determined by system...
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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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2010-03-12
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-03-07
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2010-03-01
Berk Hess
split off chargegroup.c from pbc.c and tpi.c from minim...
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2010-02-18
Berk
removed some double initialization code in mdrun
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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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2009-12-21
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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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Fixed an issue with checkpointing not getting the first...
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2009-12-19
Michael Shirts
Committing to merge
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2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-25
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-21
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2009-10-20
Roland Schulz
md5sum and locking for appending of files
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2009-09-09
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-08-30
kasson
Tool merge
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2009-08-27
Per Larsson
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-27
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-26
Erik Lindahl
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-26
Erik Lindahl
Changed invsqrt() to gmx_invsqrt() to accuracy loss...
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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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2009-07-06
Sander Pronk
more const-correctness fixes
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2009-07-04
Sander Pronk
file names now const correct; builds in C++
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2009-07-01
Sander Pronk
enxio is thread safe (and quite possibly works)
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2009-06-30
Sander Pronk
added output_env_t type for querying time scales, and...
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2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
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2009-03-30
hess
updated for foreign lambda code
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2009-02-02
hess
changed most step count variables from int to gmx_step_t
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2008-12-01
hess
changed the time and lambda parameters in inputrec...
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2008-09-19
lindahl
Implemented automatic renaming and optional appending...
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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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2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
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2008-07-03
hess
removed the t_groups pointer from init_md which caused...
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2008-04-16
hess
updated for init_md
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2008-04-02
hess
added option to mdrun to print large forces
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2008-02-02
hess
removed a array from t_block for cgs and mols, renamed...
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2008-02-01
hess
made SHAKE within charge groups work with domain decomp...
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2008-01-28
hess
added init_cr_nopar
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2008-01-25
hess
moved all ring communication routines to partdec.c...
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2008-01-08
spoel
Fixed compilation issue.
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2007-11-27
hess
removed global variable stdlog
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2007-07-13
hess
mdrun now only writes a log file on the master node...
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2007-06-13
lindahl
Reverted out the multilambda supported committed yesterday.
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2007-06-12
lindahl
Initial multilambda support added, i.e. we can now...
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2007-04-20
hess
updated for init_md
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2007-04-02
hess
fixed mdatoms
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2007-03-30
hess
complete rewrite of the pull code, now works in paralle...
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2007-03-25
spoel
Fixed initialization problems for mdatoms, leading...
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2007-02-13
hess
added pbc=xy and walls, added a separate mdp option...
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2007-01-30
spoel
Fixed compilation issue
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2007-01-02
hess
removed the nsb struct and moved all the particle decom...
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2006-12-08
hess
implemented tabulated bonded potentials
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2006-11-10
hess
fixed type mismatches
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2006-04-27
hess
updated for changed mdatoms
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2006-04-19
lindahl
fatal.h clashes with system headers on AIX. Renamed...
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2006-04-06
spoel
Merged in changes from 3.3
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2006-01-30
hess
removed the Reinit flag for ns introduced in the previo...
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2006-01-01
lindahl
Backported and added the new FFT interface from the...
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2005-08-04
spoel
Removed the t_parm structure and did some very minor...
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2005-06-19
spoel
Fixed more compilation issues
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2005-06-19
spoel
Fixed compilation issues
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2005-05-19
hess
implemented seperate user tables for selected pairs...
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2005-04-18
hess
removed bTYZ from init_md
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2005-03-07
hess
now also works with pbc=full
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2005-03-01
hess
implemented test particle insertion, activated the...
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2004-08-27
hess
fixed the conditions for calc_shifts and mk_mshift...
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2004-08-10
hess
added reaction-field correction for excluded atom pairs...
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2004-01-23
lindahl
Fixed inclusion of config.h
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2004-01-23
spoel
Included config.h
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2004-01-21
spoel
Updated force field files and pdb2gmx code to make...
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2004-01-18
spoel
More bugfixes. Shell code seems to work again.
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2003-11-17
spoel
Upped the version to 3.2.0
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2003-06-23
hess
replaced the filename struct in the init_calcpot by...
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2003-06-23
hess
fixed calcpot for the t_state update and added the...
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2003-06-17
spoel
Updated
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2003-05-22
hess
changed table file name from NULL to table.xvg to avoid...
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2002-11-06
lindahl
Partial commit of the project to remove all static...
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2002-02-28
spoel
Updated copyrgt
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2002-02-26
spoel
Moved init_md function to sim_util.c, because it is...
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2001-10-24
hess
fixed zero solvent potential in genion
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