Dear LAMMPS-users,
I would like to compute the rdf for an i-j pair where there are four atom types in the group-ID on the interval [n,m]; i is not equal to n or m; and the rdf excludes the i-i self-interaction.
I've searched the manual and mailing list and understand the use of the * wildcard for specifying i and j types (it works for all my other compute rdfs), but one of the compute group IDs has types 3, 4, 6, 9, & 10 and I would like the rdf for the [9 and (!= 9)] pair or the [9 and (*6 10)] pair or some other logical variant. Can the i- or j-type be specified as an expression/ non-continuous interval? The mail archive indicates that it can't be specified as a group.
I've completed the equilibration steps for the simulation and would like to avoid cracking open the data files and re-numbering the atom types for this one RDF. The simulation cells are triclinic, so I can't use VMD's RDF extension for any of this analysis (vmd > ...(ERROR) measure gofr: only orthorhombic cells are supported (for now)…). Is there a way to integrate this rdf into the LAMMPS simulations or will I have to post-process the dump files?
Thank you,
Aric