An integrate-over-temperature approach for enhanced sampling.
A simple method is introduced to achieve efficient random walking in the energy space in molecular dynamics simulations which thus enhances the sampling over a large energy range. The approach is closely related to multicanonical and replica exchange simulation methods in that it allows configurations of the system to be sampled in a wide energy range by making use of Boltzmann distribution functions at multiple temperatures. A biased potential is quickly generated using this method and is then used in accelerated molecular dynamics simulations.
Gao
Yi Qin
YQ
Department of Chemistry, Texas A&M University, College Station, Texas 77843, USA. yiqin@mail.chem.tamu.edu