[gmx-users] Non-zero system charge

Mark Abraham Mark.Abraham at anu.edu.au
Sat Apr 1 02:42:12 CEST 2006

David Mobley wrote:
> My understanding is yes. But I think it is still customary to include
> counterions unless you have some good reason for not doing so.
> Otherwise, it uses (I think) a uniform background neutralizing charge.
> On 3/31/06, Bob Johnson <robertjo at physics.upenn.edu> wrote:
>>Hello everyone,
>>I am using PME to handle electrostatics. What happens if I run a simulation with
>>a non-zero net charge? Does GROMACS automatically provide some sort of
>>background charge to neutralize the system?

Yes. See my reply to a previous thread here 


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