From: Lewis Martin (lewis.martin44_at_gmail.com)
Date: Mon Sep 14 2015 - 23:17:36 CDT
Hi there,
My question is based on the following paper (using LAMMPS):
Wetting transparency of graphene, Nature Mater. 11, 217-222, 2012
http://www.nature.com/nmat/journal/v11/n3/abs/nmat3228.html
In that work, they simulate a droplet of water on a graphene surface. They
use the "normal" Lennard Jones cutoff value for water-water interactions,
but increase the cutoff value for the water-graphene interactions. This is
because other research has shown the interfacial energy is sensitive to the
choice of LJ cutoff.
In my own work using NAMD and CHARMM forcefield, I have noticed the water
contact angle on a diamond slab (calculated in the same way as above paper)
is sensitive to cutoff up to 14A, after which there is very little change
in contact angle. In future I would like to use the native LJ cutoff value
of 12A for the solution phase, and LJ cutoff of 14A for the interfacial
interactions.
Is it possible to run NAMD with two different cutoff values in one
simulation?
Thanks for your help
Lew, phd student, U Sydney
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