LICHEM 1.1: Recent Improvements and New Capabilities

The QM/MM method has become a useful tool to investigate various properties of complex systems. We previously introduced the layered interacting chemical models (LICHEM) package to enable QM/MM simulations with advanced potentials by combining various (unmodified) QM and MM codes (J. Comp. Chem., 20...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2019-05, Vol.15 (5), p.3056-3065
Main Authors: Gökcan, Hatice, Vázquez-Montelongo, Erik Antonio, Cisneros, G. Andrés
Format: Article
Language:English
Subjects:
Amoeba
Complex systems
Computer simulation
Optimization
Organic chemistry
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Summary:The QM/MM method has become a useful tool to investigate various properties of complex systems. We previously introduced the layered interacting chemical models (LICHEM) package to enable QM/MM simulations with advanced potentials by combining various (unmodified) QM and MM codes (J. Comp. Chem., 2016, 37, 1019). LICHEM provides several capabilities such as the ability to use polarizable force fields, such as AMOEBA, for the MM environment. Here, we describe an updated version of LICHEM (v1.1), which includes several new functionalities including a new method to account for long-range electrostatic effects in QM/MM (QM/MM-LREC), a new implementation for QM/MM with the Gaussian electrostatic model (GEM), and new capabilities for path optimizations using the quadratic string model (QSM) coupled with restrained MM environment optimization.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b00028