Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate the boost factor is also introduced that makes the hyperdynamics method more accurate and efficient. Novel bias potentials using the hyper-distance and the potential energy slope and curvature along the direction vector from a minimum to a current position can significantly reduce the computational overhead required. Results simulating an atomic force microscope (AFM) system validate the new methodology.
@article{arxiv.1004.4703,
title = {Reformulating hyperdynamics without a transition state theory dividing surface},
author = {Woo Kyun Kim and Michael L. Falk},
journal= {arXiv preprint arXiv:1004.4703},
year = {2010}
}