[gmx-users] Non-zero system charge

Erik Lindahl lindahl at sbc.su.se
Sat Apr 1 22:18:09 CEST 2006


Yes, both the charge and dipole corrections are applied automatically.

Still, the uniform background charge is a bit unphysical, so for  
reasonably long simulations you might prefer to just add counterions  
with genion and create a neutral system instead - you can find more  
discussion about this if you search the mailing list archives from  



On Mar 31, 2006, at 7:07 PM, Bob Johnson 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?
> Thanks,
> Bob Johnson
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