InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)

Published: 1 March 2016| Version 1 | DOI: 10.17632/2pg9y47xc8.1
Marco Sant, Andrea Gabrieli, Pierfranco Demontis, Giuseppe B. Suffritti


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented. This tool is an efficient implementation of the recently developed DM-REPEAT method, where the stability of the resulting charges, over a large set of fitting regions, is obtained through the simultaneous fit of multiple electrostatic potential (ESP) configurations together with the total dipole fluctuations (TDF). Besides DM-REPEAT, the program can als... Title of program: InfiniCharges Catalogue Id: AEYJ_v1_0 Nature of problem Generation of partial charges for classical simulations of periodic systems. Versions of this program held in the CPC repository in Mendeley Data AEYJ_v1_0; InfiniCharges; 10.1016/j.cpc.2015.10.005



Physical Chemistry, Molecular Physics, Computational Physics