Re: [gmx-users] Distance travelled from time 0

Hi, g_rmsf doesn't do distances. To answer the question, you can use g_rms with -fit none and a suitable index group. Does depend a bit on what you mean with distance. The distance traveled by a residue could well mean the average distance for all particles in the residue, which is what you'll get

Re: [gmx-users] Distance travelled from time 0

Hi Natalie, You might want to look into g_rmsf, used to calculate the root mean squared fluctuation of atoms or residues. sample usage: g_rmsf -f trajectory.xtc -s struc_mass.tpr -oq rmsf.pdb -o rmsf.xvg Additional commands of interest: -res (when true, calculates residues as a whole) -b (first

[gmx-users] Distance travelled from time 0

Hi guys, What is the best way of calculating how far a residue has traveled from its starting position during a simulations? Thanks Natalie -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.o