VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Dec 17 2008 - 08:57:05 CST

As noted in the paratool manual
(http://www.ks.uiuc.edu/Research/vmd/plugins/paratool/usersguide.html),
for now you need to use Gaussian.
Best,
Peter

bo baker wrote:
> Dear VMD:
>
> I try to use Paratool to generate top file for the ligand. From Setup
> QM Geometry optimization, a file named "xxx_opt.com is generated.
> Based on the Paratool tutorial, one needs to run the QM Geometry
> optimization by yourself. Here is my question: does the Paratool not
> have the function for QM Geometry optimization? If so, which program
> shound one to use to do the QM Geometry optimization?
>
> Thank you very much
>
> Bo
>