On 2/14/18 1:15 PM, kordza...@aut.ac.ir wrote:
Hi all

I want to investigate interaction drug and bilayer for more detailed 
investigation I want to use energygrps for functional group of drug to find out 
which part of drug has more interaction.

is energygrps good tool?

If the force field you're using was parametrized in such a way that the nonbonded energy decomposition has some physical meaning, maybe. But chopping a molecule into pieces and calculating pairwise nonbonded energies is not a useful approach. An entire molecule, for the purpose of comparison, maybe.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129


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