[gmx-users] Adsorption energy of a single molecule

[darrellk at ece.ubc.ca]

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.

Thanks.

Darrell