Hi Jason,
You are right. I missed the setbox command before I got the .prmtop and
.inpcrd files. Thanks for your fast reply.
Dongshan
On Thu, Oct 10, 2013 at 8:56 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------------------------
Dongshan Wei, Dr.
Chongqing Institute of Green and Intelligent Technology, CAS
266 Fangzheng Ave, Beibei District, Chongqing 400714, China
Email: dswei.cigit.ac.cn <dswei.cigit.cas.cn>
Phone: (+86) 23-65935641
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Received on Thu Oct 10 2013 - 07:00:06 PDT
