On Wed, Sep 29, 2010 at 9:15 AM, Baptiste Legrand <bap.legrand.gmail.com> wrote:
>
> How can I ask leap to automatically take each structure and create
> parameter and coordinate files? What is the best way to link the steps
> in vacuum and the final refinement in water? Thanks.
You can run tleap in an automated way (e.g. from a script) using the
'-f' option. Assuming the file leap.in contains all the commands you
want to run,
tleap -f leap.in
should get you what you want. I recommend you redirect the output to a
file and check this for any problems (errors, warnings, etc). Also
make sure you add a 'quit' command at the end of your leap.in file so
leap terminates properly.
-Dan
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Received on Wed Sep 29 2010 - 08:00:10 PDT
