Hi. I am using LAMMPS to evaluate the energy of a system using the MOF-FF package. I am also wanting to compute the RDF many times over (and hence would like to avoid writing a dump file and then processing) for all pairs of atoms.
A summary of the pair styles used:
pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 bond_style hybrid class2 morse harmonic angle_style hybrid class2/p6 cosine/buck6d dihedral_style opls improper_style inversion/harmonic special_bonds lj 0.00 0.00 1.00 coul 1.00 1.00 1.00
As suggested in the compute rdf command documentation, I tried setting the zero special_bonds values to a very small, non-zero value (1.0e-50), however setting the 1-3 weights to non-zero is incompatible with the angle style:
Exception: ERROR: Angle style requires special_bonds lj = x,0,x; otherwise buck6d 1-3 interaction are counted.
Is there any way around this? Thanks.