[lammps-users] group/group command

Dear Sabine,

If the potential you use has coulombic interactions only till a cutoff, you can use the compute group/group command.
If it has a long range component, that contribution will not be given by compute group/group.

See the restrictions described:


Only pairwise interactions, as defined by the pair_style command, are included in this calculation. Bond (angle, dihedral, etc) interactions between atoms in the two groups are not included. Long-range interactions due to a kspace_style command are also not included. Not all pair potentials can be evaluated in a pairwise mode as required by this compute. For example, 3-body potentials, such as Tersoff and Stillinger-Weber cannot be used. EAM potentials for metals only include the pair potential portion of the EAM interaction, not the embedding term.


Message: 2

Additionally, you would want to put one or more colloids in one
group, and the solvent particles in the other, to use compute group/group.