Hi,
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
www.gromacs.org.
Cheers,
Erik
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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