Thanks for your answer David. I will try with sqm with lower criteria
(another solution is to buy a new machine...).
When I used mopac modifying the mopac.sh with the entire patch
(/home/Baptiste/amber11/bin/mopac). I don't understand why but I had the
same error on line 12 in mopac.sh.
2012/9/7 David A. Case <case.biomaps.rutgers.edu>
> On Fri, Sep 07, 2012, Baptiste Legrand wrote:
> >
> > Running: /home/Baptiste/amber11/bin/mopac.sh
> > Error: unable to find mopac charges in mopac.out
> > Examine that file for evidence of errors
> >
> > mopac.out:
> > /home/Baptiste/amber11/bin/mopac.sh: line 12: BINDIR/mopac: Aucun fichier
> > ou dossier de ce type
>
> The problem appears to be with your mopac.sh file: edit it so that it
> points
> to the correct location of the mopac executable. The correction you need
> to
> make should be on line 12.
>
> >
> > mopac.sh:
> >
> > #!/bin/sh
> >
> > # Edit the following to match your local environment; the syntax
> > # for calling this shell script should be: mopac.sh input output.
> > # Depending on which version of mopac you have, you may need to remove
> > # the "<" and ">" symbols below, or make other changes. For example,
> > # some versions of mopac expect the input file to be "FOR005" and the
> > # output to be "FOR006"; some versions require the input file to end in
> > # ".DAT", etc., etc.
> >
> > ln mopac.in FOR005
> > BINDIR/mopac >& FOR006 <<<<this is the line that needs to change
> > mv FOR006 mopac.out
> > rm -f FOR0??
> >
> > So, I think that I have to modify my mopac.sh file, I tried to change
> > BINDIR by /home/Baptiste/amber11/bin/mopac...
>
> What happened after you did that?
>
> Finally: consider being patient with sqm or relaxing its convergence
> criteria
> even more. In my experience, mopac seemed prone to premature converence,
> and
> you should check its results carefully, even if it appears to run.
>
> ...good luck...dac
>
>
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Received on Fri Sep 07 2012 - 09:00:04 PDT
