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2046 -
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Modified
Tue Dec 2 22:11:04 2014 UTC
(10 years, 8 months ago)
by
gezelter
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previous 2017
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selected 1289
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
Revision
1604 -
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Modified
Mon Aug 8 18:53:40 2011 UTC
(13 years, 11 months ago)
by
jmichalk
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previous 1563
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selected 1289
This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
Revision
1363 -
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Tue Sep 8 19:12:52 2009 UTC
(15 years, 10 months ago)
by
gezelter
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previous 1314
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selected 1289
Adding alternate water models to Amber parameters. The approved model
for Amber is still TIP3P, but if you want reasonable water dynamics,
you need SPC/E. OOPSE/OpenMD will now give you the choice.
Revision
1289 -
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Modified
Wed Sep 10 19:40:06 2008 UTC
(16 years, 10 months ago)
by
cli2
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previous 1279
Fixes for Torsions and Inversions, Amber is mostly working now.
Revision
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 6 months ago)
by
gezelter
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previous 1159
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selected 1289
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
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 11 months ago)
by
tim
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previous 1007
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selected 1289
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
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 2 months ago)
by
gezelter
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previous 979
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selected 1289
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).