 ../
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AmberImproperTorsionType.hpp
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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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PolynomialInversionType.hpp
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3446
(15 years ago)
by cli2:
Inversion fixes and amber mostly working
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OplsTorsionType.hpp
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3446
(15 years ago)
by cli2:
Inversion fixes and amber mostly working
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CharmmTorsionType.cpp
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3446
(15 years ago)
by cli2:
Inversion fixes and amber mostly working
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PolynomialTorsionType.hpp
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3446
(15 years ago)
by cli2:
Inversion fixes and amber mostly working
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MAWInteractionType.hpp
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3439
(16 years ago)
by gezelter:
fixed a strange compiler structure alignment problem with the
intel Mac compiler (structs that cross between C and fortran
appear to need 8-byte boundary alignment on this compiler).
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RepulsiveMorseInteractionType.hpp
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3439
(16 years ago)
by gezelter:
fixed a strange compiler structure alignment problem with the
intel Mac compiler (structs that cross between C and fortran
appear to need 8-byte boundary alignment on this compiler).
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ShiftedMorseInteractionType.hpp
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3439
(16 years ago)
by gezelter:
fixed a strange compiler structure alignment problem with the
intel Mac compiler (structs that cross between C and fortran
appear to need 8-byte boundary alignment on this compiler).
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AtomType.cpp
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3437
(16 years ago)
by gezelter:
Many fixes
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AtomType.hpp
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3437
(16 years ago)
by gezelter:
Many fixes
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DirectionalAtomType.cpp
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3437
(16 years ago)
by gezelter:
Many fixes
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DirectionalAtomType.hpp
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3437
(16 years ago)
by gezelter:
Many fixes
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ImproperCosineInversionType.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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Makefile
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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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ImproperCosineInversionType.hpp
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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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MoleculeStamp.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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AtomStamp.hpp
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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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InversionStamp.cpp
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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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InversionType.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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InversionStamp.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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MoleculeStamp.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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TrappeTorsionType.hpp
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3413
(16 years ago)
by gezelter:
Adding Trappe torsion types and fixing Opls types
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LennardJonesInteractionType.hpp
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3407
(16 years ago)
by chuckv:
Fixed typo in LJinteraction types. LJ-metal appears to work now.
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NonBondedInteractionType.hpp
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3385
(16 years ago)
by gezelter:
Changing functional form
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CharmmTorsionType.hpp
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3286
(16 years ago)
by cpuglis:
Many fixes for Charmm-type torsions.
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ShapeAtomType.cpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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TorsionStamp.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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QuarticBondType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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QuarticTorsionType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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RigidBodyStamp.cpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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TorsionType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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TorsionStamp.cpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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PolynomialBendType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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UreyBradleyBendType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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RigidBodyStamp.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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QuarticBendType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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ZconsStamp.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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ShapeAtomType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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PolynomialBondType.hpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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ZconsStamp.cpp
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3175
(17 years ago)
by gezelter:
Formatting to prettify the code
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FragmentStamp.cpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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CutoffGroupStamp.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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CubicBondType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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MorseBondType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BendStamp.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BondType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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HarmonicBendType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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FixedBondType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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CubicBendType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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DataHolder.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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Component.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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HarmonicBondType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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Component.cpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BondStamp.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BendStamp.cpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BondStamp.cpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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CubicTorsionType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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BendType.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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CutoffGroupStamp.cpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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FragmentStamp.hpp
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3173
(17 years ago)
by gezelter:
Just some formatting fixes
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AtomTypeProperties.h
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3172
(17 years ago)
by gezelter:
removed MWM as an atom type property
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AtomStamp.cpp
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3172
(17 years ago)
by gezelter:
removed MWM as an atom type property
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