 ../
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Makefile
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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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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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RigidBody.cpp
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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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StuntDouble.hpp
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3110
(17 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
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StuntDouble.cpp
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2982
(18 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
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GhostTorsion.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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Molecule.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
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Bend.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
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Atom.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Molecule.cpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
GhostTorsion.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
DirectionalAtom.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
DirectionalAtom.cpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Torsion.cpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
UreyBradleyBend.cpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
GhostBend.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Torsion.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Atom.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
CutoffGroup.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
UreyBradleyBend.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
GhostBend.cpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Bend.hpp
|
2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
|
Bond.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
|
