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LICHEM 1.1: Recent Improvements and New Capabilities

preprint
submitted on 07.01.2019 and posted on 09.01.2019 by Hatice Gökcan, Erik A. Vazquez-Montelongo, G. Andres Cisneros
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.

Funding

NIH/NIGMS R01GM108583

History

Email Address of Submitting Author

andres@unt.edu

Institution

University of North Texas

Country

USA

ORCID For Submitting Author

0000-0001-6629-3430

Declaration of Conflict of Interest

The authors declare no conflict of interest

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Read the published paper

in Journal of Chemical Theory and Computation

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