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