[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!

Andy/
/ 

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