Carsten,
I had a similar problem, and it had to do with the version of MOPAC I was
running (509mn). In antechamber.c, the mopac input file is written. You
need to add an initial space before the first two lines written out to
ANTECHAMBER_MUL.MOP. The lines I changed were:
char mkeyword[MAXCHAR]="AM1 MMOK GEO-OK"
changed to
char mkeyword[MAXCHAR]=" AM1 MMOK GEO-OK"
and in the routine wrmopcrt:
fprintf(fpout, "\n%s\n","remark line goes here\n");
changed to
fprintf(fpout, "\n%s\n"," remark line goes here\n");
See if that helps.
Meg McCarrick
-----Original Message-----
From: Carsten Detering [mailto:detering.u.washington.edu]
Sent: Wednesday, February 04, 2004 6:58 PM
To: amber.scripps.edu
Subject: AMBER: antechamber + mopac error
Hi all,
When I test my antechamber,
I get the following error:
[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.
..dat: No such file or directory.
Unable to find mopac charges in ANTECHAMBER_MUL.OUT
Program error
make: *** [test.antechamber] Error 1
My mopac.sh in teh $AMBERHOME/exe looks like this:
#!/bin/sh -f
# bunch of comments
/usr/local/mopac7/runmopac < $1 > $2
and my runmopac file in /usr/local/mopac7/ kile this
#!/bin/csh
set job = $1
foreach file (out log brz gpt esp ump arc syb end)
if -e $job.$file mv $job.$file $job.$file.$$
end
if !(-e $job.log) mkfile -n 1 $job.log
setenv FOR005 $job.dat
setenv FOR006 $job.out
setenv FOR009 $job.res
setenv FOR010 $job.den
setenv FOR011 $job.log
setenv FOR012 $job.arc
setenv FOR013 $job.gpt
setenv FOR016 $job.syb
setenv FOR020 $job.ump
setenv SETUP SETUP.DAT
setenv SHUTDOWN $job.end
time /usr/local/mopac7 $job <$job.dat
#vi $job.out
if -e core rm core
I have tried to exchange $job and $job.dat for $1 and $2, but then I get
the $1 ambiguous error. Also, the removal of the "<" and ">" did not
help, this just ended in a neverending loop.
I read all threads in the amber mail reflector about this problem, but
couldn't find any useful information.
Could anyone please tell me what the problem here is?
thanks in advance,
Carsten
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Received on Thu Feb 05 2004 - 17:53:00 PST
