Thanks! For future reference, I added the sidelength of the cubic box three
times in a separate line at the bottom of the inpcrd file manually, and
this worked.
Best,
Brandon
On Thu, Jun 21, 2012 at 9:47 AM, Jason Swails <jason.swails.gmail.com>wrote:
> 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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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Jun 21 2012 - 09:00:02 PDT
