[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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