Dear users, I tried to calculate the order parameter of benzene ring of the ligand using g_order but I have a error as the following : make_ndx -f topol.tpr -o order.xvg > a C1 C2 C3 C4 C5 C6 Found 6 atoms with names C1 C2 C3 C4 C5 C6 26 C1_C2_C3_C4_C5_C6 : 6 atoms >q g_order -f traj.xtc -s topol.tpr -n order.ndx -order.xvg Fatal error: grp 1 does not have same number of elements as grp 1
What should I do? 2013/5/3 Ahmet yıldırım <ahmedo...@gmail.com> > Dear users, > > I have a ligand bound to protein. How can I calculate how much this > ligand is rotated during the simulation time? Which tool should I use? > g_order, g_chi, g_dih? > > Thanks in advance > > -- > Ahmet Yıldırım > -- Ahmet Yıldırım -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
