[gmx-users] sum of largest charge group radii

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 28 13:12:51 CET 2011

Gavin Melaugh wrote:
> Hi
> I have installed the new version of gromacs and so far I only use it as
> a check when running grompp as it gnerates more information about cut
> off charge group radii etc.
> For a system of 256 hexane molecules in a cubic box I get the following
> error.
> WARNING 1 [file pbc.mdp]:
>   The sum of the two largest charge group radii (5.231524) is larger than
>   rlist (1.700000)
> This doesn't even make sense since my as system itself fits in a 3.2 nm
> cubic box. I am pretty sure my topology is correct. I have seen on the
> mailing list that there have been problems with this but they have all
> been for bigger molecules.

Are any of the molecules broken?  That was the exact case just a couple of days ago:



> Gavin


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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