Revision
1210 -
Directory Listing
-
[select for diffs]
Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 6 months ago)
by
gezelter
Diff to
previous 1126
,
to
selected 692
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 -
Directory Listing
-
[select for diffs]
Modified
Fri Apr 6 21:53:43 2007 UTC
(18 years, 4 months ago)
by
gezelter
Diff to
previous 1112
,
to
selected 692
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 -
Directory Listing
-
[select for diffs]
Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 11 months ago)
by
tim
Diff to
previous 963
,
to
selected 692
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
695 -
Directory Listing
-
[select for diffs]
Modified
Sun Oct 23 21:08:08 2005 UTC
(19 years, 9 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
692 -
Directory Listing
-
[selected]
Modified
Thu Oct 20 20:27:34 2005 UTC
(19 years, 9 months ago)
by
tim
Diff to
previous 663
Fix the other branch of force calculation in Torision.cpp
Revision
273 -
Directory Listing
-
[select for diffs]
Modified
Tue Jan 25 17:45:23 2005 UTC
(20 years, 6 months ago)
by
tim
Diff to
previous 267
,
to
selected 692
(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 -
Directory Listing
-
[select for diffs]
Modified
Thu Nov 4 16:22:03 2004 UTC
(20 years, 9 months ago)
by
gezelter
Diff to
previous 198
,
to
selected 692
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