Hi all,
I have the MD of a system that now I'd like to cluster and obtain the
representative structures of each cluster. As it happens, this system has
exactly one *very* conserved water, that I'd like it to be in the
structures. However, although there is always *some* water molecule at this
position, the specific water molecule at the position changes during the MD.
Is there anyway I can do a cluster analysis that will print the final
structures with only this specific water? Or any way I can strip all waters
BUT for this one before clustering? (It would have to be by position, not
residue number.)
I appreciate any ideas. Thanks a lot!
--
Gustavo Seabra.
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Received on Fri Oct 09 2020 - 11:30:03 PDT
