Python implementation of the restrained electrostatic potential charge model |
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| Authors: | Asem Alenaizan Lori A. Burns C. David Sherrill |
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| Affiliation: | School of Chemistry and Biochemistry, and Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia |
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| Abstract: | The restrained electrostatic potential (RESP) charge model is widely used in molecular dynamics simulations, especially for the AMBER and GAFF force fields. We have implemented the RESP scheme using the accessible and widely used Python language and the NumPy numerical library. This article provides a programming-oriented introduction to the RESP scheme and highlights some of the features of NumPy that are useful in scientific computing. |
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| Keywords: | atomic charges restrained electrostatic potential NumPy RESP |
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