Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems.
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DOI: 10.1021/acs.jctc.9b00199
Abstract: Steered molecular dynamic (SMD) is a powerful technique able to accelerate rare event sampling in Molecular Dynamics (MD) simulations by applying an external force to a set of chosen atoms. Despite generating nonequilibrium simulations, SMD… read more here.
Keywords: molecular dynamics; force; tinker; steered molecular ... See more keywords