Revision
3544 -
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Modified
Mon Oct 19 17:44:18 2009 UTC
(14 years, 10 months ago)
by
chuckv
Diff to
previous 3535
More MPI convex hull bug fixes. noffset corresponds to the correct array indexs. Still mismatch in forces between serial and parallel versions.
Revision
3520 -
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Modified
Mon Sep 7 16:31:51 2009 UTC
(15 years ago)
by
cli2
Diff to
previous 3518
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator
Revision
3494 -
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Modified
Fri Apr 3 17:44:57 2009 UTC
(15 years, 5 months ago)
by
gezelter
Diff to
previous 3482
Beginning import of SVD and RMSD code to handle orientational restraints of
flexible molecules. Work in progress, doesn't compile yet.
Revision
3470 -
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Modified
Wed Oct 22 20:01:49 2008 UTC
(15 years, 10 months ago)
by
gezelter
Diff to
previous 3465
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
Revision
3432 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 2 months ago)
by
gezelter
Diff to
previous 3416
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
3364 -
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Modified
Fri Mar 7 19:37:14 2008 UTC
(16 years, 6 months ago)
by
cpuglis
Diff to
previous 3342
Changed some logic in Polynomial, PolynomialTorsionType, and CharmmTorsionType
to allow for polynomials to be set via the = operator.
Revision
2592 -
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Modified
Thu Feb 16 21:40:20 2006 UTC
(18 years, 7 months ago)
by
gezelter
Diff to
previous 2588
fixed a problem with cutoff radii being set larger than 1/2 the
length of the shortest box dimension. added a few fortran utility
routines
Revision
2211 -
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Modified
Thu Apr 21 14:12:19 2005 UTC
(19 years, 4 months ago)
by
chrisfen
Diff to
previous 2204
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision
2076 -
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Modified
Wed Mar 2 15:36:14 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2072
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator
Revision
1957 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 1951
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor