Hello,
Considering two given residue ranges (sets), e.g. 1-100 and 101-105, is
there a way with cpptraj to
a) retrieve the minimal distance between both sets, i.e. the minimal
distance between any atom in the one set and any atom in the other set?
b) retrieve the minimal distance of the center of mass of one set and
the nearest atom of the other set?
After reading the docs, I believe it is not directly possible, but I
rather want to be sure.
This is about determining the distance between a receptor and a ligand.
If not possible with cpptraj, I will go for numpy, scipy, Biopython.
Thanks,
Jan-Philip
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Received on Tue Jun 18 2013 - 07:00:03 PDT
