Hi again,
Just to let you all know, that I solved the problem by commenting the line self.actions.append('autoimage') of the file make_trajs.py in the directory MMPBSA_mods. This seems to work fine, and now cpptraj generates the new trajectories without breaking down my protein.
Best,
Angela
________________________________________
De: amber-bounces.ambermd.org [amber-bounces.ambermd.org] en nombre de de Manzanos Guinot, Angela [angela.de-manzanos11.imperial.ac.uk]
Enviado: miércoles, 03 de diciembre de 2014 10:54
Para: AMBER Mailing List ý[amber.ambermd.org]ý
Asunto: [AMBER] MMGBSA.py cpptraj - autoimaging issue
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 - 03:30:02 PST
