Re: [AMBER] NMR refinement in explicite water

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 29 Sep 2010 10:54:09 -0400

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

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 29 2010 - 08:00:10 PDT
Custom Search