Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 121, Issue 3, Pages 1193-1200Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1765651
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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 energy surface. This approach uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories. After a sufficiently long simulation time, the global free energy surface can be reconstructed from the non-Markovian dynamics. Here we apply this scheme to study the T=0 free energy surface, i.e., the potential energy surface in coarse-grained space. We show that the accuracy of the reconstructed potential 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. (C)2004 American Institute of Physics.
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