[gmx-users] Distance travelled from time 0
Parker de Waal
Parker.deWaal09 at kzoo.edu
Thu Jun 20 14:44:51 CEST 2013
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
Additional commands of interest:
-res (when true, calculates residues as a whole)
-b (first read frame)
-e (last read frame)
For more information see the guide:
On Thu, Jun 20, 2013 at 5:50 AM, Natalie Stephenson <
natalie.stephenson at manchester.ac.uk> wrote:
> Hi guys,
> What is the best way of calculating how far a residue has traveled from
> its starting position during a simulations?
> gmx-users mailing list gmx-users at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users