Hello With running gmx msd I am told in the output the y axis unit is nm/ S2/ N, which is unexpected. Is this simply an print error or is there an error within the calculation? I have provided a copy of the output below, noting the units of the self-diffusion coefficient are sensible. Any insight would be much appreciated.
# Created by: # :-) GROMACS - gmx msd, 2019.2 (-: # Command line: # gmx msd -s topol.tpr -f npt.xtc -b 3000 -e 13000 -o msd_IRMOF-NHPr_3OCT_8_run_1.xvg # gmx msd is part of G R O M A C S: # # Gromacs Runs One Microsecond At Cannonball Speeds # @ title "Mean Square Displacement" @ xaxis label "Time (ps)" @ yaxis label "MSD (nm\S2\N)" @TYPE xy # MSD gathered over 10000 ps with 1001 restarts # Diffusion constants fitted from time 1000 to 9000 ps # D[ UNK] = 0.0031 (+/- 0.0004) (1e-5 cm^2/s) Thank you Joe -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
