AMBER Archive (2002)

Subject: Re: Error in Antechamber program in ammber7

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Tue Oct 15 2002 - 10:07:57 CDT

Dear Manpreet,
do have the mopac program installed and running? If so, which version? You
should make sure
how you run your mopac program and then make appropriate changes to the
mopac.sh file.

good luck,

 Martin Lepsik

Sent: Tuesday, October 15, 2002 4:49 PM
Subject: Error in Antechamber program in ammber7

>
> Dear Amber users
>
>
> i am running the antechamber program on amber6 with the pdb of my drug
> molecule .
> the command run is
>
> ./antechamber -i mtx.pdb -o mdpdb -fi pdb -fo prepin -c bcc
>
> The error is
>
> /usr/AMBER7/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP ANTECHAMBER_MUL.OUT
> sh: /usr/AMBER7/amber7/exe/mopac.sh: cannot execute Unable to find mopac
> charges in ANTECHAMBER_MUL.OUT
> the outlook of my mopac.sh file after aking some changes in the origna
> file is
>
> #! /bin/csh -f
>
> # 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. /usr/AMBER7/amber7/exe/mopac <$1 > $2
>
> Please tell me what changes should I do.
>
>
>
>
>
>
>
>
> Manpreet Kaur Narang
> Research Scholar Deptt.Biotechnology
> Indian Institute of Roorkee (IITR) Roorkee 247 667 India
>
>