Georgios Patargias wrote:
Hi Jeroen
Thank you for your reply. I just wanted to know whether the correction
term for the 'uniform background charge' is included in the code; I didn't
meant to to take it out.
Another thing is about the dipole correction that is applied for conducting
boundary conditions. Is it switched off in PME when epsilon-surface is 0?
check the equations in the manual, they are correct (famous last words...)
Regards
George
-----Original Message-----
From: [EMAIL PROTECTED] on behalf of van Bemmelen
Sent: Tue 9/18/2007 11:14 AM
To: [email protected]
Subject: [gmx-users] RE: Neutralising charge distribution
Hi George,
Yes, such a correction term exists, but it's a divergent term. This term
is IMPLICITLY included in the energy, since it compensates for the
divergent part in the reciprocal space term, leaving a constant term.
This constant term is included explicitly in the code.
You could take this constant term out. But be very aware that this
constant term not only represents the 'uniform background charge' (or
'neutralising charge distribution', if you will) but also the divergent
part of reciprocal space term. So simply leaving it out would be highly
unphysical, at least in my opinion.
If you really want to know more, I suggest digging into the formulas
yourself. :-)
Greetz,
Jeroen
Date: Mon, 17 Sep 2007 16:17:17 +0100
From: "Georgios Patargias" <[EMAIL PROTECTED]>
Subject: [gmx-users] Neutralising charge distribution
To: <[email protected]>
Message-ID:
<[EMAIL PROTECTED]>
Content-Type: text/plain; charset="iso-8859-1"
Hello
I would like to ask what is the functional form of the uniform
neutralising charge distribution applied in Gromacs when doing
PME on a charged system.
Is there a correction term for this charge distribution that
is included in the calculation of energies?
Thanks
George
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