Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient

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2012-10-01
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Minezawa, Noriyuki
Xu, Feng
Windus, Theresa
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Windus, Theresa
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Ames National LaboratoryChemistry
Abstract

Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximation. Compared to previous FMO-MD simulations of water that used an approximate energy gradient, inclusion of the response terms to provide a fully analytic energy gradient results in better energy conservation in the NVE ensemble for liquid water. An FMO-MD simulation that includes the fully analytic energy gradient and two body corrections (FMO2) gives improved energy conservation compared with a previously calculated FMO-MD simulation with an approximate energy gradient and including up to three body corrections (FMO3).

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Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 8 (2012): 5008, doi:10.1021/ct3007869. Copyright 2012 American Chemical Society.

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Sun Jan 01 00:00:00 UTC 2012
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