Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.
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DOI: 10.1021/acs.jctc.2c00561
Abstract: We present a method to link the Nonadiabatic EXcited-state Molecular Dynamics (NEXMD) package to the SANDER package supplied by AMBERTOOLS to provide excited-state adiabatic quantum mechanics/molecular mechanics (QM/MM) simulations. NEXMD is a computational package particularly… read more here.
Keywords: state; molecular dynamics; nexmd sander; explicit solvent ... See more keywords