A self-learning algorithm for biased molecular dynamics.
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ABSTRACT:
SUBMITTER: Tribello GA
PROVIDER: S-EPMC2955137 | biostudies-literature | 2010 Oct
REPOSITORIES: biostudies-literature
Publications
A self-learning algorithm for biased molecular dynamics.
Tribello Gareth A GA Ceriotti Michele M Parrinello Michele M
Proceedings of the National Academy of Sciences of the United States of America 20100927 41
A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias potential in terms of a patchwork of one-dimensional, locally valid collective coordinates. These collective coordinates are obtained from trajectory analyses so that they adapt to any new features encountered during the simulation. We show how this methodology can ...[more]
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