Re: [AMBER] How to run npt simulation if IFBOX=0 in .prmtop file?

From: Jason Swails <>
Date: Thu, 10 Oct 2013 08:56:41 -0400

On Thu, Oct 10, 2013 at 8:43 AM, Dongshan Wei <> 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

The step you were missing, I think, is using the 'setBox' command in tleap
which will construct a box around the cell:


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Thu Oct 10 2013 - 06:00:11 PDT
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