[gmx-users] Verlet scheme

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 14 14:40:33 CET 2017

On 14/02/17 14:24, chemocev marker wrote:
> Hi
> I am using gromacs-5.1.1 version and getting this note and also the pfb2gmx
> gives me the value of the net charge but this information is not written in
> the topology file.
> How to correct this note.
mv mdout.mdp ions.mdp
> ions.mdp did not specify a value for the .mdp option "cutoff-scheme".
>   Probably it was first intended for use with GROMACS before 4.6. In 4.6,
>   the Verlet scheme was introduced, but the group scheme was still the
>   default. The default is now the Verlet scheme, so you will observe
>   different behaviour.
> best
> Jiri

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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