[gmx-users] Calculating Dielectric constant

[David van der Spoel]

On 30/05/16 14:33, Life Sciences Inc wrote:
> Dear ALL Gromacs users
>
> I am trying to calculate Dielectric constant using the option in my
> simulation file as epsilon-surface = 70 . whenever I try to run the
> simulaton I get this warning message
>
> "Since molecules/charge groups are broken using the Verlet scheme, you can
> not use a dipole correction to the PME electrostatics."
>
> I am ignoring this warning by using maxwarn but after few ns simulation is
> crashing, kindly someone tell me the solution to this problem?
>
> Thanks in advance
>
And by the way, you have to be careful computing the dielectric constant 
using something other than 1. Please check gmx dipoles options carefully.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se