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Q: Potential energy difference with different force fields

Ehsan ShahiniI 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: LAMMPS using ffield.reax.CHOSFCl = -6,024 Kcal/mol LAMMPS using tersoff = -7,1...

molecular-dynamics
 

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