[gmx-users] g_energy question

[Justin A. Lemkul]

Marc Charendoff wrote:
> I am looking at the pairings for a given g-energy and see terms like:
> 
> LJ-SR:C6Lrest 
> LJ-LR:C6Lrest 
> LJ-14:C6L-rest
> 
> 
> 
> I know LJ, and SR, LR, 14. C6L is a ligand I am studying.    What is a 
> C6L-"rest" interaction? Guidance appreciated.
> 

The "rest" term refers to the rest of your system, and its interpretation will 
depend on what you set for energygrps.  If you have "Protein" and "C6L" as 
energygrps, "rest" will encompass anything not in those groups (solvent, ions, 
and any other species that may be present).

-Justin

> Thanks, Marc
> 

-- 
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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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