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I am modeling a simple 2D Graphitic Carbon Nitride (g-C3N4) nanosheet with 54 atoms. I used several force fields with both LAMMPS and GROMACS and the potential energies of the system in npt at 1K and 1 atmosphere are:

  1. LAMMPS using ffield.reax.CHOSFCl = -6,024 Kcal/mol
  2. LAMMPS using tersoff = -7,148 Kcal/mol
  3. LAMMPS using ATB server - gromos54a7 forcefield = -270 Kcal/mol
  4. GROMACS: using ATB server - gromos54a7 forcefield = -228 Kcal/mol

We know that the zero for potential energy is not the same for all the force fields but is it usual to be an order of magnitude difference between REAX and GROMOS force fields? P.S. All the force fields were recommended and used by the literature for the g-C3N4.

Ehsan Shahini
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    I would be less interested in the absolute energies and more interested in a relative energy. Do you have any relative energies benchmarked against previous computational studies? – jezzo Aug 09 '20 at 00:47
  • You might get a better answer asking this in https://mattermodeling.stackexchange.com/ – Tristan Maxson Aug 09 '20 at 05:23

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