VMD-L Mailing List

From: Aaron Oakley (aarono_at_uow.edu.au)
Date: Fri Jul 09 2010 - 20:25:38 CDT

Hi all,

I want to do an ILS calculation that requires two parameter files:
-par_all27_prot_na.prm
-par_all36_cgenff.prm

The calculation wont run and gives the followig errors:
Warning) Could not find parameters for atom type CG2R
Warning) Could not find parameters for atom type CG33
Warning) Could not find parameters for atom type HGR6
Warning) Could not find parameters for atom type NG2R
Warning) Could not find parameters for atom type OG2D
Warning) Could not find parameters for atom type OG31

These are the atoms in the ligand. It appears that the script is
reading only the 1st 4 characters of the atom types. They should
be CG2R62, CG331 etc.

Any help appreciated.

thanks,

A/Prof Aaron Oakley
School of Chemistry
University of Wollongong
Northfields Avenue
Wollongong, NSW, 2522
Australia
Phone: (02) 4221 4347
Fax: (02) 4221 4287
Email: aarono_at_uow.edu.au