Volume-Scaling Moves
Scaling atom displacements leads to large strain on intramolecular bonds
Instead perform volume scaling moves using molecule centers-of-mass (or something similar)
- Let Ri be COM of molecule i
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- qj(i) be position of atom j w.r.t. Ri
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- For size scaling s, Lnew = sLold
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- Acceptance based on change in
Number of molecules (not atoms)