From: [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@gromacs.org
Subject: [gmx-users] Coul-LR in PME and in Reaction Field
Date: Wed, 26 Apr 2006 12:13:38 +0200 (MEST)
Hi everybody!
Some more electrostatic questions, if I may..
1) I think I understood the meaning of the coul-LR term now, but would like
to
be sure.. The Coul-LR term is only printed in PME runs if rcoul > rlist. In
PME,
coul-LR would be the (short range) real sum term computed between rlist and
rcoul, whereas interactions after rcoul would be computed in reciprocal
space,
in a term that is only computed for the entire system (coul. recipr.).
Therefore
it is not possible to get coul. recipr. for part of the system..
Yes, but with PME you should preferably use rcoulomb=rlist.
I have added a check for this in the grompp of version 3.3.1.
2) Would coul-LR be the long range "interaction to dielectric x
environment"
contribution, in the reaction field method?
No.
This term contains the interactions between rlist and rcoulomb.
Berk.
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