The Effective Fragment Potential: An Ab Initio Force Field

Abstract

The effective fragment potential (EFP) method has been developed to predict accurate intermolecular (non-covalent) interactions. Each of the EFP terms is derived from first principles, with no empirically fitted parameters. Fully analytic gradients enable geometry optimizations and molecular dynamics simulations. The EFP approach is an integral component of the effective fragment molecular orbital method, a fragmentation method that assesses intermolecular interactions with quantum mechanics (QM) at short distances and with EFPs at longer distances. The EFP method has also been interfaced with the QM methods in GAMESS, so one can use EFPs as solvent molecules as well.