On Tue, Dec 12, 2017, Andreas Tosstorff wrote:
>
> I am having a problem when running the following tleap command from a
> bash script:
>
> /tleap -f leapCys.script >> Molecule.tleap.err
>
> Molecule.tleap.err then reads:
>
> / Could not open file leaprc.parmbsc0_chiOL4_ezOL1: not found/
What else does Molecule.tleap.err say? Can you post the entire output, or the
entire output up to the error message listed above?
>
> 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/
Use a different output filename here, such as Molecule.tleap.good. Then
compare the good and bad files...that might provide some clues.
Also, do indeed check your PATHS: you might get the behavior you report if the
bash script was running AmberTools16 and the interactive command was running
tleap from an earlier version of AmberTools: leaprc.parmbsc0_chiOL4_ezOL1
is now in the oldff directory that contains obsolete force fields that are
only recommended for backwards compatibility or to continue old simulations.
...dac
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Received on Wed Dec 13 2017 - 06:30:03 PST
