gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00955
Abstract: In the context of classical molecular simulations, the accuracy of a force field is highly influenced by the values of the relevant simulation parameters. In this work, a parameter-space mapping (PSM) workflow is proposed to… read more here.
Keywords: force field; parameter space; space; gmak ... See more keywords