Welcome to EFP page!

EFP, or the Effective Fragment Potential, is a polarizable quantum-mechanics-based model potential for predicting non-covalent interaction energies between molecules. EFP describes the non-covalent interaction energy as a sum of Colomb, polarization, dispersion, exchange-repulsion and optional charge-transfer terms.

Introduction

• Learn more about EFP
• EFP gallery
  • Drug-design
  • Photosynthesis
• How to reference EFP

EFP in a nutshell

• EFP parameters
  • Parameter database
  • Computing parameters
  • .efp parameter file
  • Additional .efp parameters
• EFP parameter databases
  • S22 and S66 Parameters
  • Amino acid parameters
• EFP calculations
  • EFP energy terms
• BioEFP - extending EFP to proteins
• Flexible EFP
• QM/EFP

Software, tools, and tips

• LIBEFP/EFPMD user manual
  • General functionality
  • Input file format
  • EFPMD parameters
  • Molecular geometry
• LibEFP
• GAMESS
• Q-Chem
• PSI4
• Tutorials
  • Performing EFP calculations on a non-covalently bonded system
  • Performing EFP calculations in a covalently bound system
  • Video Tutorials

EFP bibliography

• General description of EFP method
  • Original publications by Mark Gordon’s group
  • Review papers
  • Book chapters
• Software and model development
  • Development of EFP terms
  • Software development
  • QM/EFP models
  • ML/EFP models
  • Macromolecules and flexible fragments
  • Accuracy benchmarks
• Applications
  • Intermolecular interactions
  • Electronic excited states and properties
  • Biological chromophores

Indices and tables

• Index

• Module Index

• Search Page