MSD

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1

hi

I have a question about the out file of this command

fix msd water ave/time 1 1 1 c_msd[1] c_msd[2] c_msd[3] file msddumpfile
and out put is

TimeStep c_msd[1] c_msd[2] c_msd[3]

0 1.26243e-29 3.25611e-32 3.72346e-32
1 7.03667e-14 9.08628e-14 7.05988e-14

now i want to know what is different between these msds 1 - 2 -3 ? for example I want to know the msd of water in polymer and water is as group in input file . which of these msd should i use?

thanks a lot
ramin

2

They are the components of the msd, useful for computing the value for a particular direction or plane.

http://lammps.sandia.gov/doc/compute_msd.html
http://lammps.sandia.gov/doc/compute_msd_molecule.html
http://lammps.sandia.gov/doc/fix_ave_time.html

-Mike

Ramin Ekhteiari wrote:

3

hi

I have a question about the out file of this command

fix msd water ave/time 1 1 1 c_msd[1] c_msd[2] c_msd[3] file
msddumpfile
and out put is

# TimeStep c_msd[1] c_msd[2] c_msd[3]
0 1.26243e-29 3.25611e-32 3.72346e-32
1 7.03667e-14 9.08628e-14 7.05988e-14

now i want to know what is different between these msds 1 - 2 -3 ? for
example I want to know the msd of water in polymer and water is as group in
input file . which of these msd should i use?

neither.

axel.