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Merge release-4-5-patches into release-4-6
[alexxy/gromacs.git]
/
src
/
mdlib
/
constr.c
2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-09-30
Roland Schulz
Fix problems found by cppcheck 1.56
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2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-07-13
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
David van der Spoel
Merge "changed number of iatoms for F_SETTLE from 1...
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2012-04-27
Berk Hess
changed number of iatoms for F_SETTLE from 1 to 3
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2012-03-28
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-03-18
David van der Spoel
Merge "Fix typo in Clang CFlags" into release-4-5-patches
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2012-03-17
Berk Hess
fixed increasing memory usage with SHAKE and DD
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2011-05-23
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-12
Berk Hess
removed memory allocation/free during constraining
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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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2011-02-11
Mark Abraham
Made the "multiple settles" fatal error more helpful
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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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2010-07-23
Berk Hess
fixed (rare) incorrect residue numbers when using gmx_m...
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-06-04
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-03
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-02
David van der Spoel
Changed error message for settle problems, such that...
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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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2010-02-03
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-02-03
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
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2010-02-03
Carsten Kutzner
Removed useless code in dd_make_local_group_indices
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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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2009-12-04
Michael Shirts
Rewrite of the half-step ekin for velocity verlet,...
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2009-11-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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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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2009-11-04
Michael Shirts
Made functions accessed only in their own file static.
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2009-10-25
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-25
Michael Shirts
Another quick bug fix.
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2009-10-25
Michael Shirts
Bug fix in alpha calculation
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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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2009-10-21
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2009-10-20
Berk Hess
fixed constraint error dump files not being written...
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2009-10-20
Berk Hess
fixed constraint error dump files not being written...
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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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2009-07-10
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-09
Erik Lindahl
Support for parallel (node-crossing) constraints with...
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2009-06-17
Berk Hess
implemented force constraining that work together with...
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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
updated for C++ compilation
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2009-04-27
hess
updated the constraint warning pdb file ouput for the...
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2009-02-02
hess
changed most step count variables from int to gmx_step_t
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2009-01-31
lindahl
PK added option to suppress pdb dumps in constr.c
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2009-01-28
hess
fixed segv in multiple settle fatal error
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2009-01-28
hess
fixed segv in multiple settle fatal error
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2009-01-20
lindahl
Merged changes from 4.0.3 release into HEAD.
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2008-12-18
hess
fixed DD initialisation times of hours for systems...
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2008-12-18
hess
fixed DD initialisation times of hours for systems...
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2008-12-01
hess
moved the merging of the F_CONSTRNC ilist into the...
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2008-09-19
lindahl
Implemented automatic renaming and optional appending...
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2008-09-17
hess
fixed segv with constraints but with normal bond constr...
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2008-09-16
hess
fixed incorrect constraining causing crashes with DD...
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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
added virial calculation for velocities and forces...
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2008-08-08
carsten
Added v to call to do_edsam, removed gmx_fatal before...
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2008-08-08
hess
updated the edsam code for gmx_mtop_t
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2008-08-07
hess
added virial calculation for non-coordinate constraining
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2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
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2008-07-28
hess
fixed hang with DD introduced in previous rev
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2008-07-28
hess
removed the global indices for the lincs code, now...
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2008-07-01
carsten
Added a pointer to the essential dynamics data into...
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2008-06-12
hess
changed atom number prints in bonded interactions to...
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2008-06-10
hess
fixed masses for settle_proj with velocities
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2008-04-11
hess
implemented checkpoint files
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2008-03-18
hess
The PME grid is now automatically enlarged when it...
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2008-03-11
hess
implemented screw pbc
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