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.affiliation: 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.
authors.forename: Hanning
authors.initials: H
authors.lastname: Chen
authors.affiliation: 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.
authors.forename: Pu
authors.initials: P
authors.lastname: Liu
authors.affiliation: 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.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth