[gmx-users] The dielectric constant, epsilon_r

[David]

On Wed, 2003-04-30 at 18:37, Kun-Lin Yang wrote:
> Dear All:
> 
>         The system I am dealing with is a protein surrounding by water
> molecules.  I am just wondering whether the parameter epsilon_r should be 1
> or 78? if I want to use the cutoff for the electrostatic interactions.  Many
> thanks!
cut-off implies epsilon_r = 1 *always*
You want to modify epsilon_r only when using reaction field or
generalized reaction field.

For PME you can consider setting epsilon_surface to a non zero value
(see manual)
> 
> Kun-Lin, 4/30
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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