Re: [AMBER] Regarding Antechamber Tutorial

From: case <case.biomaps.rutgers.edu>
Date: Thu, 1 Jul 2010 08:17:09 -0400

On Thu, Jul 01, 2010, sonali dhindwal wrote:

> I gave first this command reduce sustiva.pdb > sustiva_h.pdb¬ to add
> hydrogens in the pdb file.
> and then antechamber -i sustiva_new.pdb -fi pdb -o
> sustiva.mol2 -fo mol2 -c bcc -s 2
> but the output which is mentioned in tutorial is mopac.out file, instead
> I am getting is sqm.in, sqm.out. and in terminal it is showing

The tutorial is outdated, and we will try to get it updated. Semiempirical
quantum calculations now use "sqm", not "mopac". But as far as I can see,
you didn't experience any trouble. Note that sustiva is one of the test
cases, in $AMBERHOME/AmberTools/test/antechamber/sustiva; you can compare the
"mopac.out.save" (old version) and "sqm.out.save" (new version) output files
there to what you are getting.

...good luck...dac


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Received on Thu Jul 01 2010 - 05:30:04 PDT
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