hi Dac
i am trying to generate parameters for a molecule using antechamber. for
this i am using MOPAC5.010. when i run antechamber i get
am error which is as follows
antechamber -i atrazine.pdb -fi pdb -o atra.prep -fo prepi -c bcc
Running: /usr/people/bvs/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP
ANTECHAMBER_MUL.OUT
/usr/people/bvs/amber7/exe/mopac.sh[11]: /usr/people/bvs/mopac5010mn/:
cannot execute Cannot open ANTECHAMBER_MUL.OUT ,
exit
can you give some suggestions. i also tried to modify my mopac.sh
file as told in the mail reflectors but still the same problem. my
mopac.sh file is like :
#!/bin/sh
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
/usr/people/bvs/mopac5010mn < $1 > $2
can you suggest where i am going wrong.
Thanks for any help,
With regards,
Anshul
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Received on Thu Apr 08 2004 - 08:53:00 PDT
