Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
T. Halgren
1996 · DOI: 10.1002/(SICI)1096-987X(199604)17:5/6%3C490::AID-JCC1%3E3.0.CO;2-P
Journal of Computational Chemistry · 4,467 Citations
TLDR
The objectives set for MMFF, the form it takes, and the range of systems to which it applies are described, as well as the methodology employed in parameterizing MMFF94, which is summarized and summarizes its performance in reproducing computational and experimental data.