LICHEM 1.1: Recent Improvements and New Capabilities.
Ontology highlight
ABSTRACT:
SUBMITTER: Gokcan H
PROVIDER: S-EPMC6526954 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Publications
LICHEM 1.1: Recent Improvements and New Capabilities.
Gökcan Hatice H Vázquez-Montelongo Erik Antonio EA Cisneros G Andrés GA
Journal of chemical theory and computation 20190402 5
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), ...[more]
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