[gmx-users] sum of largest charge group radii

Gavin Melaugh gmelaugh01 at qub.ac.uk
Fri Jan 28 13:11:10 CET 2011


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

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.


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