Revision
1291 -
Directory Listing
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[select for diffs]
Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years, 9 months ago)
by
gezelter
Diff to
previous 1290
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
1287 -
Directory Listing
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Modified
Wed Sep 10 18:11:32 2008 UTC
(16 years, 9 months ago)
by
gezelter
Diff to
previous 1282
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.
Revision
1277 -
Directory Listing
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[select for diffs]
Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 11 months ago)
by
gezelter
Diff to
previous 1275
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
1126 -
Directory Listing
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Modified
Fri Apr 6 21:53:43 2007 UTC
(18 years, 3 months ago)
by
gezelter
Diff to
previous 1112
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
Revision
1104 -
Directory Listing
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Modified
Fri Dec 29 21:43:18 2006 UTC
(18 years, 6 months ago)
by
gezelter
Diff to
previous 1095
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
Revision
1078 -
Directory Listing
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Modified
Wed Oct 18 21:58:48 2006 UTC
(18 years, 8 months ago)
by
gezelter
Diff to
previous 1050
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior
Revision
1045 -
Directory Listing
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[select for diffs]
Modified
Thu Sep 21 18:25:17 2006 UTC
(18 years, 9 months ago)
by
chrisfen
Diff to
previous 1037
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
Revision
1024 -
Directory Listing
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[select for diffs]
Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 10 months ago)
by
tim
Diff to
previous 1023
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
Revision
981 -
Directory Listing
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[select for diffs]
Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 1 month ago)
by
gezelter
Diff to
previous 979
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
849 -
Directory Listing
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[select for diffs]
Modified
Thu Jan 12 04:13:46 2006 UTC
(19 years, 5 months ago)
by
chrisfen
Diff to
previous 845
Made some changes to electrostatics for shifted-potential and shifted-force with mono and multipoles
Revision
816 -
Directory Listing
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[select for diffs]
Modified
Fri Dec 16 18:26:41 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 805
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
674 -
Directory Listing
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Modified
Mon Oct 17 03:06:29 2005 UTC
(19 years, 8 months ago)
by
tim
Diff to
previous 673
fix a seg fault when try copy a string to event's err_msg, there are still tons of memory leaking problem in Globals
Revision
514 -
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Modified
Thu Apr 21 14:12:19 2005 UTC
(20 years, 2 months ago)
by
chrisfen
Diff to
previous 512
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision
413 -
Directory Listing
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[select for diffs]
Modified
Wed Mar 9 17:30:29 2005 UTC
(20 years, 4 months ago)
by
tim
Diff to
previous 404
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
273 -
Directory Listing
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Modified
Tue Jan 25 17:45:23 2005 UTC
(20 years, 5 months ago)
by
tim
Diff to
previous 267
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor