Keyword category:

Annealing

CRUDE

Description

When using geometrical constraints, such as PEN1 and PEN2, generating geometries during the Metropolis walk that satisfy these criteria can be slow. The "skewed rebounds" technique was developed to avoid this problem by allowing the geometrical constrains to drive the Metropolis walk rather than hindering it. "Skewed rebounds" is now the default for simulated annealing. CRUDE disables "skewed rebounds" and uses the old rejection scheme instead.