[gmx-users] energygrps long-range interaction

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 1 19:32:31 CEST 2011

gyorgy.hantal at fc.up.pt 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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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