[gmx-users] using enegygrps

Justin Lemkul jalemkul at vt.edu
Wed Feb 14 19:29:18 CET 2018

On 2/14/18 1:15 PM, kordzadeh at 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

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list