Python implementation of the restrained electrostatic potential charge model

Asem Alenaizan; Lori A. Burns; C. David Sherrill

doi:10.1002/qua.26035

Python implementation of the restrained electrostatic potential charge model

Asem Alenaizan^*
, Lori A. Burns
, C. David Sherrill

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

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.

Original language	English
Article number	e26035
Journal	International Journal of Quantum Chemistry
Volume	120
Issue number	2
DOIs	https://doi.org/10.1002/qua.26035
State	Published - 15 Jan 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019 Wiley Periodicals, Inc.

Keywords

NumPy
RESP
atomic charges
restrained electrostatic potential

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.26035

Cite this

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title = "Python implementation of the restrained electrostatic potential charge model",

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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AU - Sherrill, C. David

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KW - atomic charges

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Python implementation of the restrained electrostatic potential charge model

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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