Hello, I am trying to calculate the center of mass (COM) rdfs for methanol molecules.
I have noticed that in gromacs 2016 there is neither -com nor -rdf option for gmx rdf. I have used the following instead: gmx rdf -f traj.trr -n index.ndx -s topol.tpr -pbc -seltype whole_mol_com -selrpos whole_mol_com I am wondering if I am calculating the COM-COM rdf correctly with the specified options. It will be great if someone can confirm if this is correct or let me know where I am wrong. Thank you. Regards, M. Chakraborty -- 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.
