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Title: Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials

Abstract

Nonbonded interactions between molecules usually include the van der Waals force and computationally expensive long-range electrostatic interactions. This article develops a more efficient approach: the effective-interaction multistate empirical-valence-bond (EI-MS-EVB) model. The EI-MS-EVB method relies on a mapping of all interactions onto a short-range and thus, computationally efficient effective potential. The effective potential is tabulated by matching its force to known trajectories obtained from the full-potential empirical multistate empirical-valence-bond (MS-EVB) model. The effective pairwise interaction depends on and is uniquely determined by the atomic configuration of the system, varying only with respect to the hydrogen-bonding topology. By comparing the EI-MS-EVB and full MS-EVB calculations of several equilibrium and dynamic properties important to hydrated excess proton solvation and transport, we show that the EI-MS-EVB model produces very accurate results for the specific system in which the tabulated potentials were generated. The EI-MS-EVB potential also transfers reasonably well to similar systems with different temperatures and box sizes. The EI-MS-EVB method also reduces the computational cost of the nonbonded interactions by about 1 order of magnitude in comparison with the full algorithm.

Authors:
 [1];  [1];  [1]
  1. Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, and Johnson &, Johnson Pharmaceutical Research &, Development, 665 Stockton Drive, Exton, Pennsylvania 19341
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1582227
Grant/Contract Number:  
SC0005418
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 6; Journal Issue: 10; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Chen, Hanning, Liu, Pu, and Voth, Gregory A. Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials. United States: N. p., 2010. Web. doi:10.1021/ct100318f.
Chen, Hanning, Liu, Pu, & Voth, Gregory A. Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials. United States. doi:10.1021/ct100318f.
Chen, Hanning, Liu, Pu, and Voth, Gregory A. Tue . "Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials". United States. doi:10.1021/ct100318f. https://www.osti.gov/servlets/purl/1582227.
@article{osti_1582227,
title = {Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials},
author = {Chen, Hanning and Liu, Pu and Voth, Gregory A.},
abstractNote = {Nonbonded interactions between molecules usually include the van der Waals force and computationally expensive long-range electrostatic interactions. This article develops a more efficient approach: the effective-interaction multistate empirical-valence-bond (EI-MS-EVB) model. The EI-MS-EVB method relies on a mapping of all interactions onto a short-range and thus, computationally efficient effective potential. The effective potential is tabulated by matching its force to known trajectories obtained from the full-potential empirical multistate empirical-valence-bond (MS-EVB) model. The effective pairwise interaction depends on and is uniquely determined by the atomic configuration of the system, varying only with respect to the hydrogen-bonding topology. By comparing the EI-MS-EVB and full MS-EVB calculations of several equilibrium and dynamic properties important to hydrated excess proton solvation and transport, we show that the EI-MS-EVB model produces very accurate results for the specific system in which the tabulated potentials were generated. The EI-MS-EVB potential also transfers reasonably well to similar systems with different temperatures and box sizes. The EI-MS-EVB method also reduces the computational cost of the nonbonded interactions by about 1 order of magnitude in comparison with the full algorithm.},
doi = {10.1021/ct100318f},
journal = {Journal of Chemical Theory and Computation},
number = 10,
volume = 6,
place = {United States},
year = {2010},
month = {8}
}

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