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Re: [lammps-users] adding energy to a single atom
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Re: [lammps-users] adding energy to a single atom


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 14 Jul 2017 20:27:13 -0400



On Fri, Jul 14, 2017 at 4:31 PM, Fernanda S Teixeira <nandast@...33....6816...> wrote:
Dear LAMMPS users and developers,

   I would like to add no translational energy to a single atom (heat). This single atom is an addatom inserted by "fix deposit" that I want to release thermal energy after being stopped by the substrate.
  I have tried to use "fix heat" but I got a message: "Fix heat group has no atoms" even after deposition. 

fix deposit allows you to add a kinetic energy, i.e. velocity to deposited atoms. that energy is automatically released (or rather transferred) to the substrate, when the atoms collide with it.
 
 
  Additionaly, I want to add energy only to atoms just deposited, not to the atoms deposited many steps before.

​you sound like you are talking about some other kind of "internal" energy, however with classical MD point particles there is only kinetic energy.

axel.

 

Thanks,   
 

 

Fernanda S Teixeira
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Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.