unanswered Assignment between atoms and CG beads

  • FJSP22
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1 year 4 months ago #9570 by FJSP22
Hi everyone,

I'm facing a problem and I don't know if there is an available tool to do this or if I'll build it using rdkit or similar.

I looking for a tool to link atoms to coarse-grained beads. Like, if I provide atomic coordinates, CG itp, and CG gro file as input files, they give me as output which atoms correspond to each CG bead.

Thanks in advance,

Fred

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