[gmx-users] The sum of the two largest charge group radii (32.555389) is larger than rlist
mark.j.abraham at gmail.com
Thu Dec 7 18:51:34 CET 2017
Sorry not having had time to reply to the other thread. This generally
means you have either an enormous charge group, which will tend to not run
accurately or efficiently in a group-based scheme (so break it up into
smaller piece, preferably of neutral or integral charge), or that your
group is split across periodic boundaries (so use trjconv and make it
On Fri, Dec 8, 2017 at 1:37 AM Aram Davtyan <davtyan.aram at gmail.com> wrote:
> I am trying to switch my simulations from using Verlet cutoff scheme to
> Group. To do this I replace "cutoff-scheme = Verlet" with "cutoff-scheme =
> Group" and "rlist = 1.2" with "rlist = 1.4". As a result GROMACS gives me
> the following warning when I try to generate the tpr file with grompp, that
> halts the execution.
> WARNING 1 [file md_energygrp-table_group.mdp]:
> The sum of the two largest charge group radii (32.555389) is larger than
> rlist (1.400000)
> Does anyone know what this means and how to deal with it?
> I am running a protein system with water and ions.
> Thank you in advance,
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