Hi,
I'm assuming that you separately ran cpptraj and verified that
autoimage was not working for your trajectory? If it's not too much
trouble, could you send me off-list your topology file and 1 or 2
frames for which autoimaging fails? I'd like to see if there's
anything I can do to improve the code. Thanks!
-Dan
On Wed, Dec 3, 2014 at 3:54 AM, de Manzanos Guinot, Angela
<angela.de-manzanos11.imperial.ac.uk> wrote:
> Hi,
>
> I am using the latest version of Amber 14. When running MMGBSA.py, cpptraj automatically autoimages the input trajectories to create the new separated trajectories of the complex, receptor and ligand. I was wondering if there is an easy way to switch off this option, as when it autoimages my trajectory, it splits the protein and as a consequence I get awkward results for the binding energy.
>
> Many thanks in advance,
> Angela
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Dec 03 2014 - 07:00:03 PST
