I have a potential for a molecule which depends on (r, theta, phi), also at different part cell has different variable, is it possible to tabulate such potential in LAMMPS?

Thanks for your help.


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LAMMPS provides bond, angle, dihedral and improper "styles".

Those "styles" define interactions between certain particles as a function of the distance between particle pairs (bond), the angle formed by three particles (angle), and the spatial arrangements of quadruplets (dihedral and improper).

Make sure to

  1. Read the documentation of LAMMPS. It is extensive and detailed.
  2. Acquire the necessary knowledge about statistical physics and molecular simulation methods. Typical references include books by Frenkel & Smit or Allen & Tildesley.

Then, if your problem persists, consider reaching out to the mailing list of LAMMPS.


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