[gmx-users] RDF

Alex alexanderwien2k at gmail.com
Fri May 18 21:43:35 CEST 2018


Dear all,

I wan to parameterize the interaction between coarse-grained beads of a
molecule and beads of P$ martini water using Votca. So, I want to calculate
the RDF between moecules's beads and water beads in atomistic level as
target RDF.
I know the mapping of the molecule itself so that I know how to calculate
the RDF between molecule's beads in atomistic level easily, but my problem
is with calculation the RDF between molecule's bead and water bead, as I do
not know the mapping of water, so, I wonder if one could help me calculate
the RDF between molecule's beads and water?
Thank you.
Alex


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