[gmx-users] Calculating Dielectric constant
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 31 21:36:41 CEST 2016
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
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