On Wed, Feb 04, 2004, Carsten Detering wrote:
> [detering.konga test]$ make test.antechamber
> cd antechamber/tp; ./Run.tp
>
> Running: /usr/local/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP ANTECHAMBER_MUL.OUT
> mkfile: Command not found.
In your /usr/local/mopac7/runmopac file you invoke the "mkfile" command, but
there is (apparently) no such command in your path.
> .dat: No such file or directory.
When you call runmopac (in your mopac.sh command) you just use redirection
from stdin and to stdout. There are no command line arguments, and hence
the "runmopac" script doesn't have a "$1" argument; and then, the "job"
variable is never set.
My guess also is that you need to move $job.out to ANTECHAMBER_MUL.OUT before
exiting all of these scripts.
> Unable to find mopac charges in ANTECHAMBER_MUL.OUT
Since you never created the above file, antehcamber is not able to parse it
to find the mopac charges.
It seems to me that you are making life pretty complicated by having both
a mopac.sh script _and_ and runmopac script. You might consider modifying
mopac.sh itself to do all of the work.
...good luck...dac
(Just a blatant plug: in the next release, we provide a semi-empirical
program, so that users will not need to access an external mopac program.)
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Feb 05 2004 - 17:53:00 PST
