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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
