Paratool: where is "tip3.xbgf"?

From: Sebastian Stolzenberg (s.stolzenberg_at_gmail.com)
Date: Fri Sep 25 2009 - 10:54:38 CDT

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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

• Next message: Nicholas M Glykos: "Re: NAMD2.7b1 performance"
• Previous message: Axel Kohlmeyer: "Re: NAMD2.7b1 performance"
• In reply to: Sebastian Stolzenberg: "FEP to replace a PMF calculation?"
• Next in thread: saam: "Re: Paratool: where is "tip3.xbgf"?"
• Reply: saam: "Re: Paratool: where is "tip3.xbgf"?"
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