[AMBER] MMGBSA.py cpptraj - autoimaging issue

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From: de Manzanos Guinot, Angela <angela.de-manzanos11.imperial.ac.uk>
Date: Wed, 3 Dec 2014 10:54:09 +0000

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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Received on Wed Dec 03 2014 - 03:00:02 PST