Dear all Gromacs users, I wanted to calculate the enthalpy of headgroups of the surfactants. In "mdp file" I have mentioned the energy as N4_O2 (Surfactants head groups) but I am getting the following error:
atoms 1 and 4 in charge group 1 of molecule type 'BTM' are in different energy groups I am not sure but in my opinion, the error is coming because of the N4 contains -0.5 charge and O2 contains -0.7 charge. Kindly tell me how to mention energy groups in "mdp file" with charged atoms. Best regards, Raju Lunkad -- 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.
