 ../
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UreyBradleyBend.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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UreyBradleyBend.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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Torsion.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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Torsion.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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StuntDouble.hpp
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3520
(15 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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StuntDouble.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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RigidBody.hpp
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3126
(17 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
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RigidBody.cpp
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3520
(15 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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Molecule.hpp
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3520
(15 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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Molecule.cpp
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3520
(15 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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Makefile
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3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
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Inversion.hpp
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3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
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Inversion.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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GhostTorsion.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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GhostTorsion.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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GhostBend.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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GhostBend.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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Element.hpp
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3437
(16 years ago)
by gezelter:
Many fixes
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DirectionalAtom.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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DirectionalAtom.cpp
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3520
(15 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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CutoffGroup.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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Bond.hpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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Bend.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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Bend.cpp
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3466
(15 years ago)
by gezelter:
many changes to keep track of particle potentials for both bonded and non-bonded interactions
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Atom.hpp
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3463
(15 years ago)
by chuckv:
Returned old LD forces to SMIPDForceManager.
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Atom.cpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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