Ontology highlight
ABSTRACT:
SUBMITTER: Gotz AW
PROVIDER: S-EPMC4063945 | biostudies-literature | 2014 Jan
REPOSITORIES: biostudies-literature
Götz Andreas W AW Clark Matthew A MA Walker Ross C RC
Journal of computational chemistry 20131009 2
We present an extensible interface between the AMBER molecular dynamics (MD) software package and electronic structure software packages for quantum mechanical (QM) and mixed QM and classical molecular mechanical (MM) MD simulations within both mechanical and electronic embedding schemes. With this interface, ab initio wave function theory and density functional theory methods, as available in the supported electronic structure software packages, become available for QM/MM MD simulations with AM ...[more]