[gmx-users] g_energy question

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 10 01:36:32 CET 2010

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).


> Thanks, Marc


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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