Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function:The case of effective fragment potential

摘要

Acceleration of sampling from a quantum mechanical/effective fragment mechanical(QM/EFP)potential is explored with effective fragment potential(EFP)as an importance function.EFP,generated on the fly,is found to be an excellent choice for an importance function for a QM/EFP potential.This technique is used to find nine stationary points of a blocked amino acid with twelve waters in a semi-automated way.