MSD

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1

hi dr.steve

I want to get your idea if it is possible for you. İ have a zeolites polymer with 40 H2O and 96 Na+ and I want to compute the MSD of H2O . İ define all of the H2O as group like this group water type 5 6 . İn this case I have 120 atoms . and when I get the msd result it is very strange and low .I don’t know how the lammps code compute the msd of my group . but I think I should define my group for one oxygen of water for example group oxygen id 120 . 120 is the oxygen of water . therefore the lammps compute the msd of oxygen of my water . and at last it is the msd of my one molecule of water.

thanks a lot
ramin

2

hi dr.steve

I want to get your idea if it is possible for you. İ have a zeolites polymer
with 40 H2O and 96 Na+ and I want to compute the MSD of H2O . İ define all
of the H2O as group like this group water type 5 6 . İn this case I have
120 atoms . and when I get the msd result it is very strange and low .I
don't know how the lammps code compute the msd of my group . but I think I

this is documented in detail in the compute msd page.
please explain, which part you don't understand.

should define my group for one oxygen of water for example group oxygen id
120 . 120 is the oxygen of water . therefore the lammps compute the
msd of oxygen of my water . and at last it is the msd of my one molecule of
water.

this doesn't make any sense.

i would suggest you start with something simpler, e.g. bulk water.

axel.