 ../
|
StuntDouble.cpp
|
1701
(19 years ago)
by tim:
mess up ......
|
|
CutoffGroup.hpp
|
1734
(19 years ago)
by tim:
MoleculeCreator forget to create CutoffGroups for free atoms
|
|
UreyBradleyBend.hpp
|
1782
(19 years ago)
by tim:
types and primitives get built
|
|
Makefile
|
1782
(19 years ago)
by tim:
types and primitives get built
|
|
UreyBradleyBend.cpp
|
1782
(19 years ago)
by tim:
types and primitives get built
|
|
Bend.cpp
|
1782
(19 years ago)
by tim:
types and primitives get built
|
|
Bond.hpp
|
1803
(19 years ago)
by tim:
more get fixed
|
|
DirectionalAtom.cpp
|
1816
(19 years ago)
by tim:
spell check
|
|
DirectionalAtom.hpp
|
1816
(19 years ago)
by tim:
spell check
|
|
RigidBody.hpp
|
1823
(19 years ago)
by tim:
begin to fix linking problem
|
|
Atom.hpp
|
1823
(19 years ago)
by tim:
begin to fix linking problem
|
|
RigidBody.cpp
|
1826
(19 years ago)
by tim:
adding qulified name prefix std
|
|
GhostBend.cpp
|
1832
(19 years ago)
by tim:
still have two linking problem
|
|
GhostBend.hpp
|
1832
(19 years ago)
by tim:
still have two linking problem
|
|
Bend.hpp
|
1832
(19 years ago)
by tim:
still have two linking problem
|
|
Torsion.hpp
|
1843
(19 years ago)
by tim:
more missing function get implemented
|
|
Molecule.hpp
|
1843
(19 years ago)
by tim:
more missing function get implemented
|
|
Molecule.cpp
|
1844
(19 years ago)
by tim:
NVE is running
|
|
StuntDouble.hpp
|
1844
(19 years ago)
by tim:
NVE is running
|
|
Atom.cpp
|
1846
(19 years ago)
by tim:
Dump2Xyz is also working, energy of NVE is not conserved
|
|
Torsion.cpp
|
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
|
