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

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