[lammps-users] MSD

hi
I want to calulate the diffusion( MSD ) of H2O in my polymer .I wrote the below input file but did not get the msd in the output file. what should I write to see the msd in the output file . thanks a lot

Best wishes
Ramin

LTA

units real
atom_style full
pair_style lj/cut 2.5
bond_style harmonic
angle_style harmonic
dihedral_style opls

read_data zeolite.lammps05
neighbor 2.0 bin
neigh_modify every 1 delay 1 check yes

timestep 0.001

thermo_style multi
#thermo 50
fix 3 all nvt temp 435.0 435.0 0.01
compute 1 all msd

dump 1 all custom 1 vmdoutput.lammpstrj id x y z vx vy vz

run 1000

hi
I want to calulate the diffusion( MSD ) of H2O in my polymer .I wrote the
below input file but did not get the msd in the output file. what should I

of course not. you only asked lammps to compute the msd,
you didn't ask to output it.

write to see the msd in the output file . thanks a lot

how about reading the documentation?
http://lammps.sandia.gov/doc/Section_howto.html#4_15

axel.