Revision
1291 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(17 years, 8 months ago)
by
gezelter
Diff to
previous 1277
,
to
selected 993
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
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(18 years, 3 months ago)
by
gezelter
Diff to
previous 1204
,
to
selected 993
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
(19 years, 1 month ago)
by
gezelter
Diff to
previous 1120
,
to
selected 993
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
998 -
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Modified
Mon Jul 3 13:18:43 2006 UTC
(19 years, 10 months ago)
by
chrisfen
Diff to
previous 993
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Revision
993 -
Directory Listing
-
[selected]
Modified
Thu Jun 22 15:21:01 2006 UTC
(19 years, 10 months ago)
by
chrisfen
Diff to
previous 983
MPI thermodynamic integration works now.
Revision
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 11 months ago)
by
gezelter
Diff to
previous 971
,
to
selected 993
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
273 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(21 years, 3 months ago)
by
tim
Diff to
previous 271
,
to
selected 993
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor