 ../
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UseTheForce/
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3562
(14 years ago)
by chuckv:
Fixed bug is Sutton-Chen force calculation in parallel.
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brains/
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3559
(14 years ago)
by gezelter:
removing MPI responsibilities from the lowest level force routines. This is
in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen,
gay-berne, sticky) to C++
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math/
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3557
(14 years ago)
by gezelter:
converted some dynamically allocated arrays to std::vectors
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applications/
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3556
(14 years ago)
by gezelter:
pythonification of affineScale, translate in md2md, removed spurious cutoffGroups
in waterBoxer. Perhaps we need a python md-file parsing library?
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integrators/
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3554
(14 years ago)
by gezelter:
Removing CGAL from all code
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io/
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3540
(14 years ago)
by skuang:
added options for RNEMD
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restraints/
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3537
(14 years ago)
by gezelter:
more checks for parallel molIndex stuff
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types/
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3533
(14 years ago)
by cli2:
Bug fixes in the SelectionEvaluator and SelectionCompiler
Added print option in Restraints
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selection/
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3533
(14 years ago)
by cli2:
Bug fixes in the SelectionEvaluator and SelectionCompiler
Added print option in Restraints
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primitives/
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3520
(14 years ago)
by cli2:
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
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mdParser/
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3520
(14 years ago)
by cli2:
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
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utils/
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3516
(14 years ago)
by gezelter:
units for thermalConductivity, spelling error fixed
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hydrodynamics/
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3479
(15 years ago)
by gezelter:
use the viscoConvert in OOPSEConstant
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visitors/
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3448
(15 years ago)
by gezelter:
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.
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lattice/
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3446
(15 years ago)
by cli2:
Inversion fixes and amber mostly working
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minimizers/
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3432
(15 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
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profiling/
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3342
(16 years ago)
by gezelter:
updating configure process
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constraints/
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3342
(16 years ago)
by gezelter:
updating configure process
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antlr/
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2970
(17 years ago)
by gezelter:
starting change of file formats
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config.h.in
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3555
(14 years ago)
by gezelter:
Removing CGAL
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