[gmx-users] energygrps long-range interaction

[Justin A. Lemkul]

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

-- 
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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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