Figuring out gsd-indexing required to create RDF only of monomer centers.

cmelab / ptb7-itic

Place to work collaboratively on performing structure and charge transport analysis for PTB7 and ITIC systems

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Figuring out gsd-indexing required to create RDF only of monomer centers. #1

Open chrisjonesBSU opened 4 years ago

chrisjonesBSU commented 4 years ago

It would be nice to create RDFs for only the centers of each monomer in PTB7 systems. We can use a "close-enough-to-center" approach and figure out the indexing/id # of an atom we decide is close enough to the monomer centers.