On Fri, Jun 5, 2015 at 12:34 PM, Indrajit Deb <biky2004indra.gmail.com>
wrote:
> Dear Jason,
>
> Thanks for the information. The cpptraj command worked.
> But the problem is that, when I am using this newly prepared rst7 file as
> an input coordinate (-c average.rst7), sander giving the following
> error-------------
>
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
This happens when you ask for periodic boundary conditions (ntb=1 or 2) but
don't have an inpcrd file with box dimensions.
> What should I do now ?
>
Does your average structure have waters? How did you get reasonable
waters in an average structure?
You can copy the last line of one of your restart files that *has* box
information into the last line of your average.rst7 file, but I can't see
how your waters could possibly be reasonable in an average structure.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Jun 05 2015 - 10:00:03 PDT
