[lammps-users] About the long-range tail correction in LAMMPS

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Dear LAMMPS users,

Could you please tell me what’s the explicit formula used to calculate the long-range correction in LAMMPS? I found the correction are used in pair_lj and pair_lj_class2 potentials and so on. But I am not sure what’s the exact formula used for different potentials. I couldn’t find that in LAMMPS manual.

Your kind help could be most appreciated.

Best
Yajie

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The formulae used in implementing these long-range tail corrections come from equation 5 of H. Sun’s Compass paper, J. Phys. Chem. B 1998, 102, 7338-7364.