Revision
3448 -
Directory Listing
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Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years ago)
by
gezelter
Diff to
previous 3446
Added some logic to print out a special pair distance as a column in
the stat file. To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file. Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.
Revision
3439 -
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Modified
Thu Jul 31 18:40:21 2008 UTC
(16 years, 1 month ago)
by
gezelter
Diff to
previous 3437
fixed a strange compiler structure alignment problem with the
intel Mac compiler (structs that cross between C and fortran
appear to need 8-byte boundary alignment on this compiler).
Revision
3432 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 2 months ago)
by
gezelter
Diff to
previous 3430
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
3364 -
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Modified
Fri Mar 7 19:37:14 2008 UTC
(16 years, 6 months ago)
by
cpuglis
Diff to
previous 3356
Changed some logic in Polynomial, PolynomialTorsionType, and CharmmTorsionType
to allow for polynomials to be set via the = operator.
Revision
3129 -
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Modified
Fri Apr 20 18:15:48 2007 UTC
(17 years, 4 months ago)
by
chrisfen
Diff to
previous 2787
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Revision
2787 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(18 years, 3 months ago)
by
gezelter
Diff to
previous 2759
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).
Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).
Revision
2515 -
Directory Listing
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Modified
Fri Dec 16 18:26:41 2005 UTC
(18 years, 9 months ago)
by
tim
Diff to
previous 2507
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.
Revision
2211 -
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Modified
Thu Apr 21 14:12:19 2005 UTC
(19 years, 4 months ago)
by
chrisfen
Diff to
previous 2204
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision
2097 -
Directory Listing
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Modified
Wed Mar 9 17:30:29 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2094
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
1957 -
Directory Listing
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Modified
Tue Jan 25 17:45:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 1951
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor