[gmx-users] Non-zero system charge
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?
> Bob Johnson
> gmx-users mailing list gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users