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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

By Chengwen Liu and others at
LogoUniversity of Texas at Austin
Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement... Show more
December 13, 2019
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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential
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