[gmx-users] Residue interaction energy

Justin A. Lemkul jalemkul at vt.edu
Sat Dec 19 01:31:03 CET 2009

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.


> Thank you in advance,
> Abel


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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