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 - 07:30:02 PDT
