butane is working now
short range interaction for butane is correct.Still something wrong with long range one
rewind to old copy
What?
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
types and primitives get built
add PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them
BondType, BendType and TorsionType
mess up ......
break, break and break.....
This commit was manufactured by cvs2svn to create branch 'new_design'.
change the #include in source files
Import of OOPSE v. 2.0
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