Hi, I want to study the shape change of a macromolecule which seems like a ellipsoid. So, I need obtain the three principal moments of the molecules.
Is the command of g_gyrate helpful for me? The sum of the three principal moments should be equal to the <Rg^2>. However, I used the command g_gyrate -f traj.gro -s nvt.tpr -n anly.ndx -o shape.xvg -p obtain the Rg and other three qualities. It seems that the sum of the last three qualities is not equal to the Rg^2. Is there something wrong? -- wade
-- 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
