VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed Dec 17 2008 - 09:23:33 CST

On Wed, 17 Dec 2008, bo baker wrote:

BB> Dear VMD:

dear bo,
 
BB> I try to use Paratool to generate top file for the ligand. From Setup
BB> QM Geometry optimization, a file named "xxx_opt.com is generated.
BB> Based on the Paratool tutorial, one needs to run the QM Geometry
BB> optimization by yourself. Here is my question: does the Paratool not
BB> have the function for QM Geometry optimization? If so, which program

of course not! why would one want to do that? why reinvent
the wheel and write and maintain yet another QM program?
please also note, that if you are not familiar with running
QM calculations, it is advisable to first learn that, so
you can tell whether a calculation is successful or not.
same as for almost any calculation, there is some skill
and experience required to get correct results. all that
paratools is supposed to do is to make the rather tedious
job of setting up all those required calculation for
parametrizing a little bit easier.

BB> shound one to use to do the QM Geometry optimization?

please re-read the paratool documentation. it states very clearly
that paratool generates input files for gaussian.

cheers,
   axel.

BB>
BB> Thank you very much
BB>
BB> Bo
BB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.