Revision
1847 -
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Modified
Sat Dec 4 05:24:07 2004 UTC
(19 years, 9 months ago)
by
tim
Diff to
previous 1846
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
Revision
1746 -
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Modified
Wed Nov 17 06:37:56 2004 UTC
(19 years, 9 months ago)
by
tim
Diff to
previous 1742
add PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them
Revision
1725 -
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Modified
Wed Nov 10 22:01:06 2004 UTC
(19 years, 9 months ago)
by
tim
Diff to
previous 1719
another painful day
(1) SimCreator, SimInfo, mpiSimulation
(2) DumpReader, DumpWriter (InitializeFrom File will be removed)
(3) ForceField (at least LJ) and BondType, BendType, TorsionType
(4)Integrator
(5)oopse.cpp
(6)visitors & Dump2XYZ
(7)SimpleBuilder
(8)Constraint & ZConstraint