VMD-L Mailing List

From: Goutham (gouthambs_at_gmail.com)
Date: Tue Aug 31 2010 - 10:51:48 CDT

Hey All,

I am using VMD paratool for parametrizing a ligand. I could get so far
as to getting the topology of the ligand, by loading the optimized
geometry and guessing the internal coordinates. I also assigned atom
types for the different atoms. Now I am trying to get the charges for
the same. But I am not sure how to do that. I loaded the Hessian log
file from Gaussian. That gave an error:
"Couldn't read internal coordinate table"

Is there a way to automatically load the charges, without having to
enter by hand?

Thanks

Goutham