VMD-L Mailing List
From: Subrata Paul (paul.subrata34_at_gmail.com)
Date: Wed Mar 25 2015 - 13:21:07 CDT
I want calculate the vdw energy for first solvation shell of 5 A from a
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*