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Cover Image, Volume 120, Issue 2
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26125
Subject(s) - python (programming language) , cover (algebra) , citation , computer science , volume (thermodynamics) , quantum , physics , theoretical physics , quantum mechanics , library science , programming language , engineering , mechanical engineering
The restrained electrostatic potential (RESP) charge model is widely used in molecular dynamics simulations, especially for the AMBER and GAFF force fields. Atomic charges are fitted to the quantum electrostatic potential computed on a surface. In the article e26035, Asem Alenaizan, Lori Burns, and David Sherrill describe the details of a new RESP implementation written in Python and utilizing the Psi4 quantum chemistry package. DOI: 10.1002/qua.26035