Look at the "setbox" command in LEaP. This will add the proper box
information to both the inpcrd file and the topology file to enable
periodic boundary simulations.
HTH,
Jason
On Thu, Jun 21, 2012 at 8:31 AM, Brandon Sim <simpavid.gmail.com> wrote:
> Dear all,
>
> I am attempting to use sander for minimization of structures, but the
> following error occurs:
>
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
> I am wondering if there is a way to manually add this information to the
> end of the inpcrd file if I know the dimensions of my solvent box. I ask if
> there is a manual solution because I did not use leap to add solvent;
> instead, I used the MMTSB toolset.
>
> Thanks,
> Brandon
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Jun 21 2012 - 07:00:02 PDT
