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Made shells work with the Verlet scheme
[alexxy/gromacs.git]
/
src
/
mdlib
/
shellfc.c
2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-02-21
Mark Abraham
Reinstate shell code with DD
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2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
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2013-04-19
Teemu Murtola
Merge branch 'release-4-5-patches'
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2013-03-26
Roland Schulz
Merge release-4-5-patches into release-4-6
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2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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2013-01-22
Mark Abraham
Merge "added missing cleanup of some nbnxn_cuda data...
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2013-01-18
Roland Schulz
Merge release-4-5-patches into release-4-6
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2013-01-18
Roland Schulz
Code beautification with uncrustify
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2013-01-18
Mark Abraham
Fixing copyright issues and code contributors
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2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
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2013-01-11
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-11-29
Mark Abraham
Update copyright statements and change license to LGPL
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2012-11-26
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-11-20
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-11-03
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
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2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-07-25
Roland Schulz
Merge "cmake: allow switch between single and double...
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2012-07-25
Roland Schulz
Merge "fix a segfault in sse_mask_init" into release-4-6
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2012-07-24
Mark Abraham
Clean up of environment variables
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2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
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2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-26
Berk Hess
Merge "Merge release-4-5-patches into release-4-6"...
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2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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2012-04-26
Szilárd Páll
Merge "fixed initial COM motion removal with multiple...
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2012-04-26
David van der Spoel
Merge "Various improvements to shell code" into release...
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2012-04-19
Mark Abraham
Various improvements to shell code
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2012-04-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-03-28
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-03-16
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-02-29
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-02-23
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-08
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-01-25
Roland Schulz
Merge "Merge release-4-5-patches into release-4-6"...
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2012-01-25
Berk Hess
Merge "Added two new bonded functions." into release-4-6
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2012-01-25
David van der Spoel
Added two new bonded functions.
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2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-03-07
Berk Hess
removed a global #atoms alloc in mdrun initialization
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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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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2010-01-05
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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2009-12-19
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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2009-12-17
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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2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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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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2009-09-14
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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2009-06-18
Sander Pronk
Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...
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2009-06-18
Berk Hess
removed static variables and rearranged some data struc...
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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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2009-04-09
hess
replaced the global buf vector by local vectors
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2009-03-30
hess
renamed dgdl to dhdl
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2009-02-02
hess
changed most step count variables from int to gmx_step_t
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2009-01-30
lindahl
Initial commit of generalized born electrostatics....
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2008-12-01
hess
changed the time and lambda parameters in inputrec...
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2008-11-23
hess
made pressure/virial calculation optional
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2008-11-11
hess
fixed shell prediction bug with DD which caused a crash...
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2008-11-11
hess
fixed shell prediction bug with DD which caused a crash...
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2008-10-10
lindahl
Merged in changes from final 4.0 release into head...
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2008-10-07
lindahl
Added copyright statements to files missing them.
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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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2008-06-27
hess
fixed shells not working single processor, introduced...
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2008-06-17
hess
implemented checkpointing for distance and orientation...
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