There have been several discussions on counterions
PME background charge. Please search the mailing list.
If you want to mimick infinite dilution, you probably
do not want to add a counter ion.
Reaction-field makes the same uniform background charge
assumption as PME. But RF is actually worse, because
the uniform background charge is applied individually
to the cut-off sphere around each charge-group, instead
of to the whole system.
Berk.
From: [EMAIL PROTECTED]
Reply-To: [EMAIL PROTECTED],Discussion list for GROMACS users
<[email protected]>
To: [email protected]
Subject: [gmx-users] background charge
Date: 3 Apr 2007 17:28:16 -0000
I have a question about simulating metal ions in aqueous
solution at an infinite diluition: say I have a metal ion
(such as Ca2+ or Mg2+) and about a thousand water molecules.
I have to compensate the non zero charge of the system
with negative ions?
As I can understand the use of a reaction field can account for this fact
and exist water models with force fields parametrized ad-hoc
(J. Chem. Phys. 108,10220 (1998)).
How about methods like Ewald or PME if I have a nonzero total charge?
And if I need not use use long range electrostatics at all?
Thank you in advance
Vincenzo Moreschini
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