[gmx-users] implicit solvent

Berk Hess gmx3 at hotmail.com
Fri Sep 19 16:52:59 CEST 2008


Having a non-uniform dielectric permittivity is a non-trivial problem to solve.
I would like to have a solver for such electrostatics in Gromacs,
but it is a lot of work to implement (and to make it efficient).

Reaction field does not do anything for you in this respect.


From: nazish at umich.edu
To: gmx-users at gromacs.org
Date: Fri, 19 Sep 2008 10:31:34 -0400
Subject: [gmx-users] implicit solvent

Hi all,


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 ?


Thanks,  Nazish


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