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Showing 1 to 2 of 2 for “"Point Charge Approximation"”.
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Optimal Point Charge Approximation: from 3-Atom Water Molecule to Million-Atom Chromatin Fiber
… molecular simulations, the electrostatic charge density of molecules is approximated by an arrangement of fractional "point charges" throughout the molecule. While chemically intuitive and straightforward in technical implementation, models based exclusively on atom-centered charge …
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Developing Fast and Accurate Water Models for Atomistic Molecular Dynamics Simulations
… explicit models. In explicit water models, fixed charge n-point models are most widely used in atomistic simulations, but have known accuracy drawbacks. Increasing the number of point charges, as well as adding electronic polarizability, are two common strategies for accuracy improvements. Both …