[gmx-users] Generalized-Reaction-Field; epsilon_r
Dr. Y. U. Sasidhar
sasidhar at chem.iitb.ac.in
Wed Dec 18 05:49:45 CET 2002
Generalized reaction field with Coulomb cut-off *rcoulomb*, where
*rcoulomb* >= *rvdw* >= *rlist*. The dielectric constant beyond the
cut-off is *epsilon_r*.
What are the values to be used for epsilon_r consistent with spc and
tip3p water models ?
I remember reading recently in a paper that for tip3p you need to
use epsilon of 54, not 80.
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