On Wed, Apr 13, 2011 at 3:47 PM, Sasha Buzko <obuzko.ucla.edu> wrote:
>
>
> Minimization went fine, but during equilibration I got this message:
>
> ERROR: the combination ntb != 0, ntp != 0, ifbox == 0 is not supported!
>
Your problem is that you didn't change IFBOX in the %FLAG POINTERS section
of the prmtop. See
http://ambermd.org/formats.html for a description of
this. 1 is a rectangular box, 2 is a truncated octahedron.
Note that you can also use the command "setbox" in leap to set up a prmtop
with PBC.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Apr 13 2011 - 16:00:03 PDT
