Revision
1277 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 9 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
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 3 months ago)
by
gezelter
Diff to
previous 1126
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
1126 -
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Modified
Fri Apr 6 21:53:43 2007 UTC
(18 years, 1 month 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
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 963
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
899 -
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Modified
Wed Mar 15 17:35:12 2006 UTC
(19 years, 1 month ago)
by
tim
Diff to
previous 882
using setFrc in RigidBody::calcForcesAndTorques will discard if there are force and torque applied in rigid body itself. use addFrc instead.
Revision
695 -
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Modified
Sun Oct 23 21:08:08 2005 UTC
(19 years, 6 months ago)
by
chrisfen
Diff to
previous 692
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Revision
646 -
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Modified
Wed Oct 5 19:12:02 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 642
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array
Revision
642 -
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Modified
Mon Oct 3 15:54:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 641
fix a bug in projecting the inertia tensor of
directional atom in rigibody into rigidbody's body frame (previous commit is wrong)
Revision
273 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(20 years, 3 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
Revision
205 -
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Modified
Thu Nov 4 16:22:03 2004 UTC
(20 years, 6 months ago)
by
gezelter
Diff to
previous 198
isLinear and linearAxis are virtual in StuntDouble,
but are implemented by DirectionalAtom and RigidBody
In StuntDouble, they should return false and "-1" but
there should be logic to figure them out in the other
two classes