Tutorials
EFP calculations for a non-covalent system (molecular clusters, liquids, etc.)
Step 1. Computing EFP parameters
EFP parameters need to be computed via MAKEFP calculation in the electronic structure software GAMESS.
Setting up GAMESS MAKEFP job: see Computing parameters and video tutorials How to run MAKEFP job and How to submit MAKEFP input in GAMESS
What are EFP parameters? See EFP parameters and video tutorial Analyzing MAKEFP output
Step 2. LibEFP calculations of system energy and properties
Once EFP parameters of all unique fragments are computed, perform the full-system calculation in LibEFP:
Preparing LIBEFP input file and running EFP calculation in LIBEFP. Refer to Running EFP calculations and video tutorial Obtaining EFP parameters and running EFP calculations in LIBEFP
EFP calculations for a covalently bound systems (proteins, polymers)
Tutorial EFP protein-ligand calculations
Setting up QM/EFP calculations
See our new QM/EFP calculations using BioEFP and FlexEFP tutorial!