Dear Lammps users
please, any help how can we get the partial RDFs of the polymer for the intermolecular part of the inter-rings center-of-mass, intra-rings center-of mass, and of the intrachain part and interchain part of pairs.
Thanks,
Cordially
Dear Lammps users
please, any help how can we get the partial RDFs of the polymer for the intermolecular part of the inter-rings center-of-mass, intra-rings center-of mass, and of the intrachain part and interchain part of pairs.
that is best done in post-processing, too. otherwise, you have to create a modified version of the rdf compute source code, that can tell the different sections apart and will compute the COM on the fly. not simple to do, especially not in a general way.
axel.