A novel method was developed to enhance canonical sampling. A system is divided into virtually introduced sub-states, called “virtual states,” which does not exist in reality. The configuration sampling is achieved by a standard canonical sampling method, the Metropolis Monte Carlo method, and confined in a virtual state for a while. In contrast, inter-virtual state motions are controlled by transition probabilities, which can be set arbitrarily. A simple recursive equation was introduced to determine the inter-virtual state transition probabilities, by which the sampling is enhanced considerably. We named this method “virtual-system coupled canonical Monte Carlo (VcMC) sampling.” A simple method was proposed to reconstruct a canonical distribution function at a certain temperature from the resultant VcMC sampling data. Two systems, a one-dimensional double-well potential and a three-dimensional ligand-receptor binding/unbinding model, were examined. VcMC produced an accurate canonical distribution much more quickly than a conventional canonical Monte Carlo simulation does.
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28 January 2017
Research Article|
January 24 2017
Enhancement of canonical sampling by virtual-state transitions
Junichi Higo;
Junichi Higo
a)
1Institute for Protein Research,
Osaka University
, 3-2 Yamada-oka, Suita, Osaka 565-0871, Japan
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Kota Kasahara;
Kota Kasahara
2College of Life Sciences,
Ritsumeikan University
, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan
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Bhaskar Dasgupta;
Bhaskar Dasgupta
1Institute for Protein Research,
Osaka University
, 3-2 Yamada-oka, Suita, Osaka 565-0871, Japan
3
Technology Research Association for Next Generation Natural Products Chemistry
, 2-3-26 Aomi, Koto-ku, Tokyo 135-0064, Japan
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Haruki Nakamura
Haruki Nakamura
1Institute for Protein Research,
Osaka University
, 3-2 Yamada-oka, Suita, Osaka 565-0871, Japan
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a)
Electronic mail: higo@protein.osaka-u.ac.jp
J. Chem. Phys. 146, 044104 (2017)
Article history
Received:
August 28 2016
Accepted:
January 02 2017
Citation
Junichi Higo, Kota Kasahara, Bhaskar Dasgupta, Haruki Nakamura; Enhancement of canonical sampling by virtual-state transitions. J. Chem. Phys. 28 January 2017; 146 (4): 044104. https://doi.org/10.1063/1.4974087
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