Dear All, I want to calculate the interaction energy between water and protein backbone. However, in mdp file, when I am using
energygrps = SOL backbone grompp is returning the following error. Fatal error: atoms 1 and 2 in charge group 1 of molecule type 'Protein_chain_A' are in different energy groups Can someone kindly point out my mistake? Thanks & regards, *Saumyak Mukherjee* Senior Research Fellow, Prof. Biman Bagchi's Lab, Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560012, Karnataka, India. -- 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.
