Hi All,
I am preparing radial distribution function of water around the ligand during an
MD simulation of a protein. I have used iwrap=1 during MD and then used ptraj to
center. Should I use noimage option during radial distribution function
calculations? What does "noimage" option exactly do for r.d.f calculations? How
about for "closest" or "watershell" calculations in ptraj?
Best ,
Ozlem Demir
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Received on Wed Jul 19 2006 - 06:07:03 PDT
