[gmx-users] g_MSD results for different sampling intervals

Carlos SOTO GARZA carlos.soto.garza at gmail.com
Wed Feb 25 22:00:42 CET 2015

Dear Gromacs Users,

I am trying to analyse the diffusion of a ligand in a polar solvent.
Initially, I had 10 ns of sampling, which were later extended to 50 ns.
I analysed the MSD (3D) when I finished the initial 10 ns and later, when I
got the 50ns. To my surprise, the MSD plot for the initial 10ns does not
overlap the plot for the MSD of the 50ns.
Why does this happen?

Many thanks,

Carlos GARZA

More information about the gromacs.org_gmx-users mailing list