FESetup: Automating Setup for Alchemical Free Energy Simulations

Abstract

FESetup is a new pipeline tool which can be used flexibly within larger workflows. The tool aims to support fast and easy setup of alchemical free energy simulations for molecular simulation packages such as AMBER, GROMACS, Sire, or NAMD. Post-processing methods like MM-PBSA and LIE can be set up as well. Ligands are automatically parametrized with AM1-BCC… (More)
DOI: 10.1021/acs.jcim.5b00368

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