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


From: Brenda Rubenstein <rubenstein.brenda@...24...>
Date: Sat, 24 Jun 2017 13:13:22 -0400

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!

Sincerely,
Brenda Rubenstein