On Thu, Oct 10, 2013 at 8:43 AM, Dongshan Wei <dswei0523.gmail.com> wrote:
> Hi all,
>
> I met one problem when I try to run npt simulation for my melamine
> supercell system. The error is as follows:
>
> "(NTB /= 0 && NTP /= 0) but IFBOX == 0
>
> This combination is not supported"
>
> I checked the .prmtop file corresponding to the melamine supercell and
> found the IFBOX value is exactly 0. So my question is how to change the
> setting in .prmtop to let run NPT simulation for the supercell system?
>
Assuming you are trying to run a crystal simulation, I suggest that you
follow the steps outlined in the tutorial
http://ambermd.org/tutorials/advanced/tutorial13
The step you were missing, I think, is using the 'setBox' command in tleap
which will construct a box around the cell:
http://ambermd.org/tutorials/advanced/tutorial13/Topology.html
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Oct 10 2013 - 06:00:11 PDT
