[gmx-users] electrostatics with non-periodic system

Berk Hess gmx3 at hotmail.com
Mon Sep 27 08:31:45 CEST 2010


For pure water (no ions, no external electric field), reaction field does fine even with a short cut-off, e.g. 0.9 nm
(use reaction-field-zero if you need good energy conservation).
In case you have long-range fields, use no-cutoff at all (all cut-off to 0 in the mdp file)
when you system is not too big.
You can also embed your system in a large box, something like 3 times larger in all dimensions
than your original system and use PME.


> From: vvchaban at gmail.com
> Date: Sun, 26 Sep 2010 13:03:31 -0400
> To: gmx-users at gromacs.org
> Subject: [gmx-users] electrostatics with non-periodic system
> Hi all,
> Could anybody please suggest "a good method" for electrostatics for
> non-periodic system simulation -> PBC=no ? Let's say it is pure water
> system.
> -- 
> Dr. Vitaly V. Chaban
> Department of Chemistry
> University of Rochester
> Rochester, NY 14627-0216
> United States of America
> -- 
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