Please make sure to keep the discussion on the gmx-users list.
[email protected] wrote:
Thank you very much for the reply.
So I guess the same holds for all Ewald-like long-corrections, right?
Sounds right.
But we don't have this problem with reaction field correction do we?
Presumably, since the effect of the reaction field is uniform beyond rcoulomb.
The problem with RF is the discontinuity present at the cutoff.
-Justin
Gyorgy
Citando "Justin A. Lemkul" <[email protected]>:
[email protected] wrote:
Dear Users,
I'm wondering if it is possible to extract the long-range part of
the interactions of energy-groups. In the output I see only
short-range terms.
I am interested in the total interaction energy of an energy group.
I would guess that one should be able to get the long-range part of
the interactions somehow... Or am I wrong?
In the case of PME, there is no simple solution. This has been
discussed a number of times in the list archive. Some potential
solutions have been presented about how one might potentially separate
group contributions, but the usefulness of this information is
debatable.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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