[gmx-users] sum of largest charge group radii

[Gavin Melaugh]

Hi Justin

By "broken" do you mean split at the edge of the periodic box? If so
then yes.

Gavin

Justin A. Lemkul wrote:
>
>
> 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:
>
> http://lists.gromacs.org/pipermail/gmx-users/2011-January/057980.html
>
> -Justin
>
>> Gavin
>>
>