Revision
3448 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(15 years, 11 months ago)
by
gezelter
Diff to
previous 3432
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
3432 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 1 month ago)
by
gezelter
Diff to
previous 3384
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
3319 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(16 years, 7 months ago)
by
gezelter
Diff to
previous 3295
Removed older version of openbabel from our code. We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need. Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.
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 3126
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Revision
3126 -
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Modified
Fri Apr 6 21:53:43 2007 UTC
(17 years, 4 months ago)
by
gezelter
Diff to
previous 3118
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
2787 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(18 years, 2 months ago)
by
gezelter
Diff to
previous 2767
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
2252 -
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Modified
Mon May 30 14:01:52 2005 UTC
(19 years, 3 months ago)
by
chuckv
Diff to
previous 2244
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Revision
2076 -
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Modified
Wed Mar 2 15:36:14 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2072
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator
Revision
1957 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 1955
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor