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Re: [lammps-users] How Can You Specify An Arbitrary Wall-Particle Potential Via the Fix/Wall Function?
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Re: [lammps-users] How Can You Specify An Arbitrary Wall-Particle Potential Via the Fix/Wall Function?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 24 Jun 2017 13:32:55 -0400



On Jun 24, 2017 1:14 PM, "Brenda Rubenstein" <rubenstein.brenda@...24...> wrote:
Hi,
  I am interested in simulating adsorbates bound to a surface with a very specific 3D potential obtained from DFT. I was therefore wondering if there is a way to input either a grid-based or analytic form specifying this interaction between a wall and a particle. I have found grid-based ways of inputting pair potentials in the manual using pair styles. Is there a similar way to specify wall-particle potentials? Any advice would be greatly appreciated!

Fix addforce can apply atom style variables. So if you can express your wall potential in a position based function, it might be applicable. 

Axel 


Sincerely,
Brenda Rubenstein

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