Revision
1842 -
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Modified
Tue Jan 29 19:10:04 2013 UTC
(12 years, 5 months ago)
by
gezelter
Diff to
previous 1840
Only compute field for sites not excluded from the pairwise electrostatic contribution.
Also, now compute the mean field felt by the sites in a rigid body, and report that as
the rigid body's field.
Revision
1766 -
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Modified
Thu Jul 5 17:08:25 2012 UTC
(13 years ago)
by
gezelter
Diff to
previous 1761
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
Revision
1750 -
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Modified
Thu Jun 7 12:53:46 2012 UTC
(13 years, 1 month ago)
by
gezelter
Diff to
previous 1749
Fixing some bugs in optimization, fixing status functions so that they
dump correctly (although some things are deferred until the Stats is
accumulator-based).
Revision
1725 -
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Modified
Sat May 26 18:13:43 2012 UTC
(13 years, 1 month ago)
by
gezelter
Diff to
previous 1723
Individual ForceField classes have been removed (they were essentially
all duplicates anyway).
ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.
Revision
1711 -
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Modified
Sat May 19 02:58:35 2012 UTC
(13 years, 1 month ago)
by
gezelter
Diff to
previous 1710
Some fixes for DataStorage issues. Removed outdated zangle stuff that
has been replaced by the more modern restraints.
Revision
1710 -
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Modified
Fri May 18 21:44:02 2012 UTC
(13 years, 1 month ago)
by
gezelter
Diff to
previous 1688
Added an adapter layer between the AtomType and the rest of the code to
handle the bolt-on capabilities of new types.
Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.
Started to add infrastructure for Polarizable and fluc-Q calculations.
Revision
1688 -
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Modified
Wed Mar 14 17:56:01 2012 UTC
(13 years, 3 months ago)
by
gezelter
Diff to
previous 1686
Bug fixes for GB. Now using strength parameter mixing ideas from Wu
et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the
dissimilar particle mixing behavior to be the same whichever order the
two particles come in. This does require that the force field file to
specify explicitly the values for epsilon in the cross (X), side-by-side (S),
and end-to-end (E) configurations.
Revision
1683 -
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Modified
Wed Feb 29 20:33:01 2012 UTC
(13 years, 4 months ago)
by
jmichalk
Diff to
previous 1674
LJ.cpp has been updated to more correctly deal with nonbonded interactions
(i.e. explicit interactions where the species are not necessarily defined
to be lennardJones type atoms)
Revision
1674 -
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Modified
Thu Feb 16 15:59:20 2012 UTC
(13 years, 4 months ago)
by
gezelter
Diff to
previous 1668
Fixed two bugs in new Gay-Berne module. Torque 2 had a sign error, and there
was a subtle mixing bug for dissimilar particles in different orderings.
Revision
1613 -
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Modified
Thu Aug 18 20:18:19 2011 UTC
(13 years, 10 months ago)
by
gezelter
Diff to
previous 1601
Fixed a parallel bug in computing exclude lists.
Added file versioning information in MD files.
Still tracking down cutoff group bugs.
Revision
1568 -
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Modified
Wed May 25 16:20:37 2011 UTC
(14 years, 1 month ago)
by
gezelter
Diff to
previous 1554
Added neighbor list check, and migrated skinThickness into
ForceDecomposition (and out of the InteractionManager). Removed a
spurious inline.
Revision
1471 -
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Added
Mon Jul 19 18:59:59 2010 UTC
(14 years, 11 months ago)
by
gezelter
Added nonbonded directory. Compiles, links, runs, but gives incorrect
answer.