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

本程序源自贝尔法斯特女王大学（1969-2018年）所藏的 CPC 程序库。本文档所介绍的 InfiniCharges 计算机程序，旨在为周期性系统中的分子模拟生成可靠的局部电荷。该工具为近期研发的 DM-REPEAT 方法的高效实现，通过同时拟合多个静电势（ESP）配置与总偶极矩波动（TDF），在广泛适配区域中确保了所生成电荷的稳定性。除 DM-REPEAT 外，该程序亦支持...