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 1208
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selected 946
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
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 11 months ago)
by
gezelter
Diff to
previous 978
,
to
selected 946
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
946 -
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Modified
Tue Apr 25 13:35:42 2006 UTC
(20 years ago)
by
gezelter
Diff to
previous 945
Using OpenBabel element table to pick vdw radii for hydrodynamics
if the LJ sigma can't be found.