[gmx-users] Adsorption energy of a single molecule

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 29 19:06:27 CET 2009

darrellk at ece.ubc.ca wrote:
> Dear GROMACS Gurus,
> Is it possible to determine the adsorption energy of a single molecule in
> a simulation? My simulation has a large number of gas phase molecules
> distributed throughout a box with some molecules adsorbed on a graphene
> sheet. I would like to compare the adsorption energy of a single
> molecule to that reported in research papers.

You should be able to study interactions between individual molecules by using 
energygrps and an appropriate index file.


> Thanks.
> Darrell
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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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