In:
International Journal of Quantum Chemistry, Wiley, Vol. 120, No. 2 ( 2020-01-15)
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.
Type of Medium:
Online Resource
ISSN:
0020-7608
,
1097-461X
Language:
English
Publisher:
Wiley
Publication Date:
2020
detail.hit.zdb_id:
1475014-4