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Changed order of parameters in top file
[alexxy/gromacs.git]
/
src
/
kernel
/
toppush.c
2012-01-31
David van der Spoel
Changed order of parameters in top file
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2010-09-20
Berk Hess
fixed too small fixed array in grompp top reading ...
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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
Replaced all occurences of str(n)casecmp with gmx_str...
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2010-07-26
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-26
Per Larsson
Changes to allow more than one whitespace in the cmap...
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2010-07-21
Erik Lindahl
Changes to enable Amber99
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-06-02
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-01
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-01
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-01
Berk Hess
cleaner fix for atom type case issue with GB parameters
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2010-06-01
Berk Hess
fixed atom type case issue with GB parameters
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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
Berk Hess
moved all global variables for input file checking...
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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 warninp.c with input reading warning routines...
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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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2010-01-03
Michael Shirts
Fixed the issues with the restraint calculations.
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2009-10-16
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-18
Berk Hess
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-18
Berk Hess
added more options for free-energy molecule coupling
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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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2009-09-12
Roland Schulz
Merge branch 'master' of git@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
Sander Pronk
Made former atoi (atoi is not thread-safe) strtols...
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2009-08-30
kasson
Tool merge
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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
Berk Hess
fixed the grompp check from GBSA parameters
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2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
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2009-08-11
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-07
Berk Hess
added check for too many parameters in LJ types sections
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2009-06-27
Sander Pronk
atoi/atof are not thread-safe: replaced all instances...
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2009-06-03
hess
updated for C++ compilation
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2009-05-29
hess
fixed segv when B-top atom type was not found
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2009-05-29
hess
fixed segv when B-top atom type was not found
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2009-04-21
lindahl
Initial CMAP support commit.
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2009-04-09
hess
initialized a variable to keep the compiler happy
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2009-03-10
hess
really fixed segv
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2009-03-08
hess
fixed segv
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2009-03-06
hess
added t_resinfo struct to t_atoms which contains the...
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2009-01-30
lindahl
Initial commit of generalized born electrostatics....
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2009-01-24
rschulz
merge Dihedral fix
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2009-01-24
lindahl
Fixed patch merged in from release branch (push_bondnow...
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2009-01-24
rschulz
Small fix for multiple Dihedral (functype=9) e.g. for...
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2009-01-23
lindahl
Merged in change to toppush to allow charmm27 torsions.
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2009-01-23
lindahl
Fixed a bug only affecting not-yet-supported charmm27...
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2009-01-20
lindahl
Merged changes from 4.0.3 release into HEAD.
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2008-11-18
lindahl
Added support for dihedraltype 9, which allows multiple...
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2008-11-14
spoel
Moved around some functions and renamed them
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2008-08-08
hess
fixed incorrect error message for tabulated bondeds...
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2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
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2008-06-12
hess
fixed B parameter copy for tabulated bonded potentials
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2008-03-17
hess
implemented free-energy coupling options in grompp...
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2008-02-26
spoel
Fixed stupid typo
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2008-02-17
spoel
Now storing atomicnumber in atom[n].atomnumber
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2008-02-03
spoel
Abstracted the t_atomtype and t_bon_atomtype data types,
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2008-02-02
hess
removed a array from t_block for cgs and mols, renamed...
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2008-01-22
hess
added parameter n for vsiten
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2008-01-07
hess
added a user weight version of vsiten
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2008-01-04
hess
merged vsite_cog and vsite_com into vsiten
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2008-01-04
hess
implemented COG and COM vsites
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2007-09-26
spoel
Fixed compilation issues and and erroneous error messag...
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2007-09-14
hess
changed warning with -zero to note
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2007-09-12
hess
added a -zero option for grompp to use zero when no...
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2007-09-07
spoel
reinstated previous version
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2007-09-07
spoel
Removed conflicts.
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2007-09-06
spoel
Fixed bug in parsing dihedrals
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2007-09-06
hess
allowed for B-state parameters in the bonded types...
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2007-09-05
hess
fixed formatting issue in a fatal error
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2007-09-05
hess
changed the order of the parameters of tabulated bonded...
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2007-07-03
hess
added constant force pulling and many small checks...
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2007-01-22
hess
fixed segv in atom out of bounds error
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2006-05-30
spoel
Merged in clarified error message from 3.3
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2006-05-05
spoel
Merged in stuff from 3.3
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2006-05-03
spoel
Merged in changes from 3.3 in error messages
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2006-04-19
lindahl
fatal.h clashes with system headers on AIX. Renamed...
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2006-03-09
hess
corrected the default param search routines for cases...
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2006-02-28
hess
removed notice about copying A to B when not doing FEP
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2006-02-10
hess
added check for perturbation of multiplicities of angle...
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2006-02-03
hess
added two new pair types for free-energy decoupling...
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2005-12-06
hess
removed warning for no default type for interaction...
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2005-11-10
hess
fixed bug in assignment of default bonded parameters...
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2005-10-12
lindahl
Fixed reading of bonded types with explicitly specified...
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2005-09-24
spoel
Moved parallellization from grompp to mdrun
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2005-09-20
lindahl
Merged in latest QM/MM changes from release-3-3-patches...
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2005-01-13
hess
for combination_rules 2 and 3 nonbonded_params and...
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2004-12-17
hess
added checks for too many parameters in top file, all...
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2004-12-14
hess
renamed all dummy/dummies to vsite/vsites in all filena...
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2004-12-08
hess
changed most grompp warnings about incorrect topology...
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2004-10-21
hess
fixed problems which caused pairtypes not to work when...
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2004-09-29
hess
added check for redefinition of moleculetypes, removed...
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biod.pnpi.spb.ru / alexxy / gromacs.git / history