[gmx-users] Residue interaction energy

[Justin A. Lemkul]

abelius wrote:
> Dear All,
> 
> Is there a way to calculated the interaction energy of a single residue 
> with its environment?
> I would like to compare two simulations with a W residue in an 
> alternative rotameric position.
> 

Read in the manual about the energygrps .mdp keyword.

-Justin

> Thank you in advance,
> Abel
> 

-- 
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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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