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A self-learning algorithm for biased molecular dynamics.

Abstract:

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 c...

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Publisher copy:
10.1073/pnas.1011511107

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
Proceedings of the National Academy of Sciences of the United States of America
Volume:
107
Issue:
41
Pages:
17509-17514
Publication date:
2010-10-05
DOI:
EISSN:
1091-6490
ISSN:
0027-8424
URN:
uuid:228c861c-a288-42a5-a5b9-41392b0944b7
Source identifiers:
256464
Local pid:
pubs:256464

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