[gmx-users] implicit solvent
nazish at umich.edu
Fri Sep 19 16:31:34 CEST 2008
I am doing some coarse-grained simulations, where I have removed the solvent
molecules from the system. In order to incorporate the effect of solvent in
my simulations, I need to tune the dielectric constant of the medium.
Will just changing "epsilon_r" in the mdp file work ?
Later on, I want to use two different dielectric constants, i.e. a near
field value and a far field value.
Is there an easy way of doing this or do I need to modify the source code ?
I don't understand the reaction field concept well, still will something on
that line work ?
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