Dear Users, I am a beginner in molecular dynamics,I have been trying to prepare a system of ionic liquids from the itp files available. I found at the that as I follow the command below
*gmx_mpi grompp -f ions.mdp -c new.gro -p topol.top -o ions.tpr* it follows the note on non zero total charge, the individual molecules have exactly equal and opposite charge to get neutralized. Why do I get such an error? *NOTE 1 [file topol.top, line 246]:* * System has non-zero total charge: 55.250001 Total charge should normally be an integer* Please help me with the error. Thanking in advance. SM -- 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.
