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