Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 12, Pages 5008-5012Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct3007869
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Funding
- National Science Foundation Petascale Applications grant
- Department of Energy Chemistry End Station grant
- U.S. Department of Energy Computational Science Graduate Fellowship
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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, a:ad 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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