Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 11, Pages 3711-3724Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct200376z
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Funding
- Gaussian, Inc.
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We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.
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