[gmx-users] Non-zero system charge
dmobley at gmail.com
Fri Mar 31 19:42:43 CEST 2006
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?
> Bob Johnson
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