 ../
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Molecule.cpp
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3432
(16 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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Inversion.cpp
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3432
(16 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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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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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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Molecule.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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StuntDouble.cpp
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3397
(16 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
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StuntDouble.hpp
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3397
(16 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
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Bond.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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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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Bend.cpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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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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GhostTorsion.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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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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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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RigidBody.cpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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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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Atom.hpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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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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GhostBend.cpp
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3320
(16 years ago)
by gezelter:
A few formatting changes to prettify the code
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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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Element.hpp
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3319
(16 years ago)
by gezelter:
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.
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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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Torsion.cpp
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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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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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UreyBradleyBend.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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