If the long-range component of your electrostatics model is not decomposable by group (which it isn't), then you can't use that with LIE. See the hundreds of past threads on this topic :-)
Mark On Thu, Nov 7, 2013 at 8:34 PM, Williams Ernesto Miranda Delgado < wmira...@fbio.uh.cu> wrote: > Hello > I performed MD simulations of several Protein-ligand complexes and > solvated Ligands using PME for log range electrostatics. I want to > calculate the binding free energy using the LIE method, but when using > g_energy I only get Coul-SR. How can I deal with Ligand-environment long > range electrostatic interaction using gromacs? I have seen other > discussion lists but I couldn't arrive to a solution. Could you please > help me? > Thank you > Williams > > > -- > 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 > -- 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
