Python implementation of the restrained electrostatic potential charge model

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2020-01, Vol.120 (2), p.n/a
Main Authors: Alenaizan, Asem, Burns, Lori A., Sherrill, C. David
Format: Article
Language:English
Subjects:
atomic charges
Chemistry
Computer simulation
Molecular dynamics
NumPy
Physical chemistry
Programming languages
Quantum physics
RESP
restrained electrostatic potential
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Summary: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. The restrained electrostatic potential (RESP) charge model is widely used in molecular dynamics simulations, especially for the AMBER and GAFF force fields. RESP partial charges can be now computed with Psi4 using a new open‐source Python implementation. The code is available at https://github.com/cdsgroup/resp.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26035