Parameterization
Parameterization of Small Molecules
•General FF for drug-like molecules :
–General Amber Force Field (GAFF),
http://ambermd.org/antechamber/gaff.html
–CHARMM General Force Field (CGenFF)
http://mackerell.umaryland.edu/charmm_ff.shtml
•Automated force field tools:
–Based on analogy:
Antechamber, ParamChem, MATCH, PRODRG, SwissParam…
–From first principles:
VMD Force Field Toolkit (FFTK)
http://www.ks.uiuc.edu/Research/vmd/plugins/fftk/
General Automated Atomic Model Parameterization (GAAMP)