Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

This article introduces MMFF94, the initial published version of the Merck molecular force field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of systems to which it applies. This study also outlines the methodology employed in parameterizing MMFF94 and summarize... View More