Dear all,
I used to run calculations with amber10/ambertools1.2 (which include mopac
when running antechamber). I have just installed amber11/ambertools1.5 on
another machine. The sustiva template works very well with sqm but with my
molecules (number of atoms > 500) the computation time on my machine is
really excessive even if I use looser criteria (scfconv=1.d-8 and
tight_p_conv=0).
I saw on the mailing list that we can use mopac using the -df 0 option with
antechamber but that mopac is no longer included in ambertools since the
1.3 version. As indicated in previous messages, I tried to compile mopac
separately. I compiled the mopac6 version (included in ambertools1.2) and
copy the mopac file in the $AMBERHOME/bin directory nevertheless I have
taken the mopac.sh file from the ambertools1.2 version but I have this
error:
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
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
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...
Has anyone ever tried to install mopac with ambertools1.5 and amber11?
Many thanks.
Best regards,
Baptiste
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Received on Fri Sep 07 2012 - 03:00:03 PDT
