From: Tomoshi Kameda <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@gromacs.org
Subject: [gmx-users] kappa in Generalized reaction field
Date: Tue, 16 May 2006 14:35:31 +0900
> >
> >Do we want to keep this code at all?
>
> Good question.
> I think simulating ionic solutions with reaction-field causes large
> artifacts,
> unless the concentration is very high and the cut-off quite long.
> PME is a much better choice.
Really?
Recently, I read a paper, which shows the GRF and PME yielded results
consistent with experiment by using GROMACS ......
http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/2005/109/i45/abs/jp051325a.html
I must say that I disagree with this conclusion.
Everybody would probably agree that plain cut-offs produce horrible
artifacts.
This paper shows that the native state is sampled in the same way by
PME and RF. But the sampling of non-native conformations is very different
for PME and RF. Therefore I would conclude that RF is not a good method
for such a system.
BTW in this case, or in general for simulations in water, RF of GRF makes
no difference as any dielectric constant larger than roughly 20 equals
infinity.
Berk.
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