Thanks, Jason.
Manual addition of the box flag resolved the previous issue, but pmemd
complained about the lack of ATOMS_PER_MOLECULE records in the prmtop
file. So I just reran tleap with setbox command, and everything was
taken care of. Only needed to manually correct the solvent start index
to make sure that both octanol and water are treated as solvent.
Thanks again for your help
Sasha
Jason Swails wrote:
> 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
>
>
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Received on Wed Apr 13 2011 - 17:00:02 PDT
