[gmx-users] Reasonable rcoulomb for "cut-off" method?

David spoel at xray.bmc.uu.se
Mon Sep 27 09:03:06 CEST 2004

On Mon, 2004-09-27 at 08:56, Sekwan Oh wrote:
> Dear gmx-users,
> My system is couple of ionized polypeptides tethered on the surface.
> Currently, I'm interested in electrostatic interaction among the
> polypeptides.
> I've put counterions to make the net charge of the system neutral.
> However I'm not sure how long "rcoulomb" I should set..
> Since these molecules might interacting each other electrostatically when
> set to be close to among others.
> What would be the reasonable length of "rcoulomb" when "cut-off" coulomb
> type is used in solvent (waters and some counter ions)?
Use PME.

> Thanks,
> Sekwan
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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