This script converts viparr3 parameters for small molecule ligands into a CHARMM-streamfile. Created by sam.hertig@gmail.com.

USAGE:

python viparr2charmm.py input/viparrdir output/charmmdir

Optionally, placing a stream file obtained from paramchem in the viparr3 directory will change atom names and types.

The input directory has to be in Viparr3 format. Use "ConvertViparr1.py" to convert a directory from Viparr1 to Viparr3 format.