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Re: [lammps-users] Can lammps run single atom at NVE?
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Re: [lammps-users] Can lammps run single atom at NVE?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 18 Aug 2017 16:48:00 -0400



On Fri, Aug 18, 2017 at 4:15 PM, Zheng, Xuechen <xuechen_zheng@...802...> wrote:
Dear Axel,

    I would like to compute the sole atom's the coordinate(x,y,z),the kinetic energy,  and a special energy that calculated according to a formula which needs the coordinate.

​i have to repeat, a single atom in a periodic box is considered to have no translational degrees of freedom, so what you are asking for makes no sense to me.

this is a statistical thermodynamics issue, not really a LAMMPS limitation.

axel.

 

Sincerely,
Xuechen

On Fri, Aug 18, 2017 at 4:01 PM, Axel Kohlmeyer <akohlmey@...1125.....> wrote:


On Fri, Aug 18, 2017 at 3:48 PM, Zheng, Xuechen <xuechen_zheng@...802...> wrote:
Dear Axel,

   So you mean I cannot compute it in this way? Please tell me how to calculate to get the energy, the coordinate and other information. 

​what energy of what and what coordinate and what other information?

axel.​

 
   
   Thanks!

Sincerely,
Xuechen


--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.



--
Xuechen Zheng




--
Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.