dielectric constant

From: David Small <David.Small_at_hec.utah.edu>
Date: Thu 17 Aug 2000 13:10:25 -0600


        I've been doing simulations (sander, gibbs) with the default
dielectric constant of 1 (DIELC = 1). I've read that the dc of water is
around 78, and being that my system is solvated in water, running with a
DC of 1 would produce incorrect results (I have seen quite varied
results as I alter DIELC). If I don't already have the correct DC from
data, how would I find an representative value to use?


Received on Thu Aug 17 2000 - 12:10:25 PDT
Custom Search