[gmx-users] Coulomb energy with cutoff-schemes verlet and group

[Mark Abraham]

Hi,

That sounds very strange. Can you please file an issue at
https://redmine.gromacs.org and attach your tpr files so we can try to
reproduce it?

Thanks,

Mark

On Mon, Mar 13, 2017 at 8:06 AM Donnini, Serena <serena.d.donnini at jyu.fi>
wrote:

> Hallo,
>
> I am observing a strange behaviour with gromacs 2016.1.
> I calculate the potential energy for a charge in a cubic box of 50 nm in
> vacuum with
>
> coulombtype = Cut-off
> vdwtype = Cut-off
> nstlist = 10
> ns_type = grid
> rlist = 1.0
> rcoulomb = 1.0
> rvdw = 1.0
> pbc = xyz
>
> if I set
> cutoff-scheme       =  group
>
> I get (just one step mdrun) a Coulomb (SR) energy term of zero as expected.
> If, however,
>
> cutoff-scheme       =  verlet
>
> the Coulomb (SR) energy is different from zero (in the order of tens of
> kJ/mol). This term
> becomes smaller if I increase the rcoulomb.
>
> Has anybody dealt with similar behaviour? How could I set the mdp options
> with verlet to avoid this?
>
> Thanks!
>
> Serena
>
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