[gmx-users] The sum of the two largest charge group radii (X) is larger than rlist
jalemkul at vt.edu
Fri Dec 15 13:44:56 CET 2017
On 12/15/17 4:26 AM, Faezeh Pousaneh wrote:
> 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.
> Best regards
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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