Hello, I am trying to calculate the rdf using the center of mass of a sulfonate group, SO3 with other SO3 groups in the system. The SO3 group is part of a bigger molecule. Is it appropriate to use
gmx rdf -rdf mol_com to carry out this operation or should I use the gmx rdf -yescom In each case I would specify the group that contains SO3 atoms twice for the rdf calculation. Thanks for your help, Deva -- 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 [email protected].
