[gmx-users] The sum of the two largest charge group radii (X) is larger than rlist

[Justin Lemkul]

On 12/15/17 4:26 AM, Faezeh Pousaneh wrote:
> Hi,
>
> I get this error only in NVT equlibration step, not in the NPT and
> production steps. Should I worry about it?
>
> In gromacs page it tell the error can come from 4 reasons, but how I can
> recognize which can be mine?

Check the size of your largest charge group, value of rlist, or whether 
or not the input configuration is "broken" across PBC.

-Justin

> http://www.gromacs.org/Documentation/Errors?highlight=documentation#The_sum_of_the_two_largest_charge_group_radii_(X)_is_larger_than.c2.a0rlist_-_rvdw.2frcoulomb
>
> Best regards

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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