[gmx-users] pressure scaling

[Nuno R. L. Ferreira]

----- Original Message ----- 
From: "nicolas Dinter" <dinter at rc.m-kagaku.co.jp>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Tuesday, August 03, 2004 9:36 AM
Subject: RE: [gmx-users] pressure scaling


Before using this values of rvdw, rcoulomb, rlist and nstlist I had
rcoulomb=rlist=nstlist=1.3 and only SR energies, and when I turned rlist to
1.1 I get SR and LR energies.



If rlist=rcoulomb=rvdw, so you will have in practice only one cutoff, not a
twin-cutoff. So, you only have SR (interactions between atoms inside rlist).
If rlist differs from rvdw for example, you will have a twin-cutoff.
SR interactions calculated till rlist, and LR intercations calculated every
nstlist till rvdw.

Regards,
Nuno

P.S. I could be wrong though, just puling out from my head, not a true
knowledge must say.


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]On Behalf Of Berk Hess
Sent: mardi 3 août 2004 17:27
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] pressure scaling



>LR:long range interaction,

Yes, I understood what LR stands for.
But I still don't understand what you exactly mean with
'having LR interaction'

>rvdw=1.3, rcoulomb=1.3, rlist=1.1 and nstlist=10

This seems reasonable to me.

Berk.

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