Hi all, I am simulating the organic-water system by using umbrella sampling method. I would like to extract the solute-solvent and solvent-solvent interactions information from energy file. In order to do that I need to define energy groups in .mdp file. My solute is one water molecule and solvent is mixed of water+organic molecules. According to the manual I need to write name of the energy groups but if I write SOL LIG it will give me the organic and water interactions however I want a water and organic+water interactions.
Is there any way to define the energy groups according to the their atom numbers in .gro file? Or do you have any idea how can I define energy groups when solute is water and solvent is water+organic? bests -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
