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