"gmx msd" is the command you need to use.
DWF is defined as MSD at caging time. first define a caging time of your
material, and then take MSD corresponds to it.
see this literature https://pubs.acs.org/doi/10.1021/acs.macromol.6b00121
Chi Zhang
PhD candidate, ETH Zurich
Dear all,
a simply question:
I carry out one step of NPT simulation. output pressure, volume and pV term
using "gmx energy" command, which gives:
pressure: 162.691696 bar
volume: 109.464760 nm3
pV: 0.0
this does not make sense. Shouldn't pV = pressure * volume ?
it seems that "gmx
