Solvents

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This section discusses various solvent models that can be used in molecular simulations. Generally speaking, there is a trade-off between detailed description and computational speed to be made. Depending on the problem, one or the other may be more important. This page may help you to make this decision.

Contents

Explicit solvent

Three-site models

Four-site models

Five-site models


Implicit solvent

Poisson-Boltzmann

Generalized Born

Constant dielectric

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