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

[Donnini, Serena]

Hi,

ok, I have filed an issue. Thanks!

Serena

> 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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