Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: the case of effective fragment potential.
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.
Bandyopadhyay
Pradipta
P
Department of Biotechnology, Indian Institute of Technology, Guwahati, Assam, India- 781039. pradipta@iitg.ernet.in