Mapping potential energy surfaces
- 15 July 2004
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 121 (3), 1193-1200
- https://doi.org/10.1063/1.1765651
Abstract
A recently proposed dynamical method [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002)] allows us to globally sample the free energysurface. This approach uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories. After a sufficiently long simulation time, the global free energysurface can be reconstructed from the non-Markovian dynamics. Here we apply this scheme to study the T=0 free energysurface, i.e., the potential energy surface in coarse-grained space. We show that the accuracy of the reconstructedpotential energy surface can be dramatically improved by a simple postprocessing procedure with only minor computational overhead. We illustrate this approach by conducting conformational analysis on a small organic molecule, demonstrating its superiority over traditional unbiased approaches in sampling potential energy surfaces in coarse-grained space.This publication has 15 references indexed in Scilit:
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