From: Madhulika Gupta (gmadhulika1909_at_gmail.com)
Date: Fri May 20 2016 - 06:01:05 CDT
I am trying to study protein adsorption on metal surface in vacuum in NAMD.
I am getting almost double the adsorption energies values as that in
explicit water and DFT studies.
I am not sure if there is a different method to treat electrostatics and
van der Waal forces in vacuum. I am using PME off and a cutoff of 12 A for
45X45X45 A box.
Please advise as to how should I modify the vacuum simulations to get
better results in namd?
Thanks and Regards
-- Madhulika Gupta Research Scholar Department of Chemistry Indian Institute of Technology, Delhi New Delhi-110016
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