On Wed, Sep 17, 2014 at 6:46 PM, Sourav Purohit <sour000.gmail.com> wrote:
> Hi all,
>
> What happens if one has ions in the complex (dry) prmtop file? Will it lead
> to an error?
>
If you do not change strip_mask to prevent it from stripping out the ions
that are still in the complex dry file, then yes you will get an error.
As long as coordinate files match topology files after MMPBSA.py processes
the trajectory, MMPBSA.py should run.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Sep 17 2014 - 16:30:02 PDT
