[AMBER] error when running tleap from script, works fine from shell

From: Andreas Tosstorff <andreas.tosstorff.cup.uni-muenchen.de>
Date: Tue, 12 Dec 2017 14:52:58 +0100

Hi all,

I am having a problem when running the following tleap command from a
bash script:

/tleap -f leapCys.script  >> Molecule.tleap.err

leapCys.script has this line:

/source leaprc.parmbsc0_chiOL4_ezOL1/

Molecule.tleap.err then reads:

/    Could not open file leaprc.parmbsc0_chiOL4_ezOL1: not found/

Now when I run exactly the same command from the shell, I don't get any
error, it works just fine:

/tleap -f leapCys.script  >> Molecule.tleap.err/

So tleap is able to source the force field when run from the shell, but
not from a bash script.//Could there be something wrong with my PATH?
I'm not sure where to look here...

Thanks in advance for your help!


M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Tel.: +49 89 2180 77059
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Received on Tue Dec 12 2017 - 06:00:06 PST
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