Dear Gromacs users,
I’m trying to calculate the binding enthalpy of a host molecule with a guest molecule in vacuum. I cannot perform QM calculations because some systems I’m studying are too large. I know that free energy calculations are possible with Gromacs, but they require some cautions. Instead of calculating free energies, I have subtracted the total energy of the guest (△EG) and the host (△EH) from the total energy of the complex (△EC). In other words, △E = △EC - △EH - △EG, where all energies are total energy obtained from g_energy. In this case, would the calculated △E be the binding enthalpy in vacuum (gas phase)? I’ve tried QM calculations, and the △E obtained with Gromacs matches QM calculations in ~ 5% range. But I’m still unsure on how proper this method is. Could you advise me on this? Thank you in advance, John Lee -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
