Hello Gromacs users, If I have all the files that were used to generate a trajectory file, what is the proper procedure to update the atomnames in the trajectory. My best guess is below. Is this problematic?
# remove first frame of trajectory cat << EOF > tmp.ndx [ FIRSTFRAME ] 1 EOF trjconv -fr tmp.ndx -f old.trr -s old.tpr -o tmp.gro # Edit tmp.gro and rename edit.gro # Edit old.itp to edit.itp # Edit old.top tp edit.top grompp -f old.mdp -c edit.gro -p edit.top -o edit.tpr trjconv -s edit.tpr -f old.trr -o new.trr Thanks for the help! Best, Eric -- 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.
