Re: [lammps-users] MD simulations in hexagon prism unit cell
surendra jain <jainsk.iitkgp@...24...>
Sun, 17 Sep 2017 15:48:25 +0530
many thanks for your message. I want to know if image flags are used
during MD simulation. I cannot think of providing image box for
hexagon prism unit cell (not hexagonal). I can wrap the coordinates
back into simulation box, but it is not trivial to set image flags for
On 9/16/17, surendra jain <jainsk.iitkgp@...24...> wrote:
> Dear Andrew,
> many thanks for your message. I have to modify the PBC criteria for
> hexagon prism unit cell. Can someone tell me which subroutines u
> PBC. It will help me a lot.
> Also, is neighbor list created for orthogonal box. Can I use it for
> hexagon prism unit cell.
> Best Regards,
> c boundary conditions,bnd you could use
>> them to build a hexagonal system (or at least one that's -almost->
>> ...however the shape of the of the simulation boundary box and the shape
>> the unit cell of your crystal need not be the same. In your case, I'm
>> guessing it might be both easier and slightly more computationally
>> efficient to simulate a hexagonal crystal using rectangular boundary
>> conditions. To clarify what I mean, there are some pictures of these
>> of arrangements on the moltemplate web page, (but of course, you don't
>> to use moltemplate to set your simulation up this way)
>> (Scroll to the right hand side of the page. The blue wireframe box
>> shows the simulation boundaries, and they are defined in the "system.lt"
>> Also see this example:
>> On Sep 4, 2017 11:31 AM, "surendra jain" <jainsk.iitkgp@...24...> wrote:
>> Dear all,
>> I have a system of carbon model in hexagon prism unit cell. I would
>> like to study diffusion of Nitrogen in the carbon model. Lammps does
>> not support hexagon prism unit cell. Can someone please point out how
>> to start/which part of the LAMMPS need to change.
>> I think the only portion to change is the PBC in LAMMPS. Also, can
>> someone please tell me if neighboring list being created depend on the
>> type of simulation box.
>> Best Regards,
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