[gmx-users] dielectric constant
David van der Spoel
spoel at xray.bmc.uu.se
Fri Apr 18 08:19:58 CEST 2008
Mark Abraham wrote:
> gadies at fh.huji.ac.il wrote:
>> I'm interested in running a simulation in which the box will be
>> divided in to two different dielectric constants separated at a plane.
>> Is it possible to do that in Gromacs?
> Possible, yes. However it is not implemented, and it is not a trivial
> change to do so.
If you do that (and implement a position dependent epsilon_r that is not
1) your system will most likely explode. Using epsilon_r different from
1 means that the weighting between Coulomb and Van der Waals forces will
be different. For e.g. water e_r > 1 will make the system explode, e_r <
1 will make it implode. Your choice.
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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