Re: Paratool: where is "tip3.xbgf"?

From: saam (saam_at_ks.uiuc.edu)
Date: Fri Sep 25 2009 - 11:53:26 CDT

Sebastian,

I'm sorry, the CHARMM style charges module doesn't work yet and I
forgot to remove the button for the VMD release.

Jan

2009/9/25 Sebastian Stolzenberg <s.stolzenberg_at_gmail.com>:
> Dear All,
>
> I follow the Paratool tutorial to parametrize a molecule.
>
> So far, I had optimized the geometry and performed single point calculations
> on this molecule.
> However, I get stuck at the section "CHARMM style charges":
>
> 1.)
> How do I define charge groups for a new molecule?
> By editing the current "group" containing 0 "Natoms"? If yes, group editing
> I assume is done by adding atoms via selections in the graphics viewer.
>
> 2.)
> However, doing this, VMD complains not to find the file "tip3.xbgf" in the
> paratool. Where can I find this file?
>
> Can anybody please give me more guidance?
>
> Thank you,
> Sebastian
>
>

-- 
****************************************
Dr. Jan Saam
Theoretical and Computational Biophysics Group 3061 Beckman Institute
University of Illinois
405 N. Mathews Ave
Urbana, IL 61801
Phone: (217) 244-1928
Fax:   (217) 244-6078
saam_at_ks.uiuc.edu

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