../
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Torsion.cpp
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1847
(19 years ago)
by tim:
NVE conserved energy, however, potential is not the same as OOPSE-1.0
Step 1 argon in NVE, NVT, NPTi, NPTf and NPTxyz to test integrator
Step 2 SSD in NVE to test DLM, dipole, sticky
Step 3 Butane in NVE to test Bond Bend Torsion
Step 4 EAM
Step 5 Shape
Step 6 Constraint & Restraint
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Atom.cpp
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1846
(19 years ago)
by tim:
Dump2Xyz is also working, energy of NVE is not conserved
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Molecule.cpp
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1844
(19 years ago)
by tim:
NVE is running
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StuntDouble.hpp
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1844
(19 years ago)
by tim:
NVE is running
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Torsion.hpp
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1843
(19 years ago)
by tim:
more missing function get implemented
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Molecule.hpp
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1843
(19 years ago)
by tim:
more missing function get implemented
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GhostBend.cpp
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1832
(19 years ago)
by tim:
still have two linking problem
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GhostBend.hpp
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1832
(19 years ago)
by tim:
still have two linking problem
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Bend.hpp
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1832
(19 years ago)
by tim:
still have two linking problem
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RigidBody.cpp
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1826
(19 years ago)
by tim:
adding qulified name prefix std
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RigidBody.hpp
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1823
(19 years ago)
by tim:
begin to fix linking problem
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Atom.hpp
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1823
(19 years ago)
by tim:
begin to fix linking problem
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DirectionalAtom.cpp
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1816
(19 years ago)
by tim:
spell check
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DirectionalAtom.hpp
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1816
(19 years ago)
by tim:
spell check
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Bond.hpp
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1803
(19 years ago)
by tim:
more get fixed
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UreyBradleyBend.hpp
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1782
(19 years ago)
by tim:
types and primitives get built
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Makefile
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1782
(19 years ago)
by tim:
types and primitives get built
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UreyBradleyBend.cpp
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1782
(19 years ago)
by tim:
types and primitives get built
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Bend.cpp
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1782
(19 years ago)
by tim:
types and primitives get built
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CutoffGroup.hpp
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1734
(19 years ago)
by tim:
MoleculeCreator forget to create CutoffGroups for free atoms
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StuntDouble.cpp
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1701
(19 years ago)
by tim:
mess up ......
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