VMD-L Mailing List

From: Subrata Paul (paul.subrata34_at_gmail.com)
Date: Wed Mar 25 2015 - 13:21:07 CDT

Dear Sir,

I want calculate the vdw energy for first solvation shell of 5 A from a
protein using
NAMDenery plugin.
During MD simulation I have used cutoff of 10A.

my question is,
for the first solvation shell, do i need to change the switch value to 5A
and keeping the cutoff 10A ?

or How i specify the first solvation shell ? 

-- 
*With Best RegardsSubrata PaulPhD StudentDept of Chemistry.IIT Guwahati*