[gmx-users] Largest charge group radii for Van der Waals; Largest charge group radii for Coulomb

[Javier Cerezo]

Hi Tom

This warning comes from a check that (I think) was not present in 4.0.7 
version. This problem is usually a consequence of bad charge group 
numbering in your topology. Please, provided your topology file and 
grompp command arguments.

Cheers
Javier

El 11/06/11 05:59, Tom escribió:
> Dear Gromacs Users,
>
> My file has no problem when i grompp with verison of 4.0.7
>
> When i swith to Gromacs  4.5.3 and grompp my file, it gives this reports:
> ----------------------------------------------------------------
>    NOTE 3 [file grompp.mdp]:
>    You are using a plain Coulomb cut-off, which might produce artifacts.
>    You might want to consider using PME electrostatics.
>
>
> Largest charge group radii for Van der Waals: 4.986, 4.983 nm
> Largest charge group radii for Coulomb:       6.719, 6.712 nm
>
> WARNING 1 [file grompp.mdp]:
>    The sum of the two largest charge group radii (13.430987) is larger than
>    rlist (1.200000)
> -----------------------------------------------------------------------------------
>
> Is there anyone who can help see why different version mak such
> problem? How to solve the problem?
>
> Thanks a lot!
>
> Tom

-- 
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434