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LICHEM 1.1: Recent Improvements and New Capabilities

09 January 2019, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This new version of LICHEM comprises several new capabilities including a hybrid--parallel implementation of the quadratic string method coupled with restrained MM environment optimization, point-charge and multipolar long--range electrostatic corrections via QM/MM--LREC, a new implementation of QM/GEM and several minor improvements.

Keywords

QM/MM
Polarizable Force-Field
path optimization methods
long-range electrostatics

Supplementary materials

Title
Description
Actions
Title
SI-LICHEM-1.1
Description
Actions

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Now Published

LICHEM 1.1: Recent Improvements and New Capabilities [opens in a new tab]
Hatice Gökcan, Erik Antonio Vázquez-Montelongo, G. Andrés Cisneros journal article
Journal of Chemical Theory and Computation , Volume 15, Issue 5
Online publication date: Mar 25, 2019

Version History

Jan 09, 2019 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.7556744.v1
D O I: 10.26434/chemrxiv.7556744.v1 [opens in a new tab]

Funding

NIH/NIGMS R01GM108583

Author’s competing interest statement

The authors declare no conflict of interest

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