Dear List,
I have ~28000 waters in a system with protein-ligand embedded in the
bilayer. I am trying to calculate rdf with specific atom of the ligands (N,
COO-) and H1 of waters.
It is taking long time to go through even 100 snapshots and I have 60000
frames. eg.
trajin xx.mdcrd
radial radial_N1_H1.dat 0.1 20 :TIP.H1:LIG.N1
Is there a way I could increase computation speed for calculating rdf?
--
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 Wed Jun 01 2016 - 00:30:03 PDT
