A computationally inexpensive modificati
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George A. Kaminski; Richard A. Friesner; Ruhong Zhou
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Article
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2003
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John Wiley and Sons
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English
β 117 KB
## Abstract We present an approximation, which allows reduction of computational resources needed to explicitly incorporate electrostatic polarization into molecular simulations utilizing empirical force fields. The proposed method is employed to compute threeβbody energies of molecular complexes w