Hi List,
I have protein ligand solvated in a box. The ligand is getting displaced in
the cavity and therefore when I use water-shell command, it shows more
number of water molecules within 5 A.
Is there a way I can read a reference x y z coordinate in cpptraj and try
to calculate datasets/analyses around that reference point?
e.g. my reference atom coordinate is 38.30 44.57 60.59 and I want to carry
out my analyses within 5 A from this coordinate.
--
Regards,
Dr. Neha S. Gandhi,
Vice Chancellor's Research Fellow,
Queensland University of Technology,
2 George Street, Brisbane, QLD 4000
Australia
LinkedIn
Research Gate
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Received on Tue Jun 07 2016 - 02:00:02 PDT
