3 pdb2adf: transform PDB file to QM/MM input file

The pdb2adf utility program was written by Marcel Swart.

3.1 Overview
General description
Things to notice
Official PDB format
Contents of fragment file
Contents of solvent box files
3.2 Usage of pdb2adf
Short description
An example on protein structure
An example on solvent shell run

Copyright Terms of UsePrivacy Policy