Hello all, I have been running the umbrella sampling tutorial available on the bevan lab website.
After the following steps: grompp -f md_pull.mdp -c npt.gro -p topol.top -n index.ndx -t npt.cpt -o pull.tpr mdrun -s pull.tpr trjconv -s pull.tpr -f traj.xtc -o conf.gro -sep When I run the distances.pl file I get this error: "Fatal error: Molecule in topology has atom numbers below and above natoms (451). You are probably trying to use a trajectory which does not match the first 451 atoms of the run input file. You can make a matching run input file with tpbconv." I do not understand what changes to make to rectify this error. Any help is greatly appreciated. -- 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.
