per atom velocity

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1

Hello all,

I have a system that involves different kinds of atoms and molecules. I want to continue my previous runs from the last restart file to compute the velocity of each atom/molecule in my system. The problem is that I didn’t assign molecule IDs to monatomic molecules in my data file and consequently I can’t use a molecule style in chunk command. Is there any other way?

I will be grateful if you could help me.

Best

2

Hello all,

I have a system that involves different kinds of atoms and molecules. I want
to continue my previous runs from the last restart file to compute the
velocity of each atom/molecule in my system. The problem is that I didn’t
assign molecule IDs to monatomic molecules in my data file and consequently
I can’t use a molecule style in chunk command. Is there any other way?

you can output per-atom velocities in a custom dump style as vx, vy
and vz properties.
velocities are also present in a separate data file sections, if you
convert a restart file into a data file.

axel.

3

Dear Axel,

Thanks for your answer. But I want per atom velocities which are averaged over the time and I think the two ways you suggested do not provide such values.

4

Dear Axel,

Thanks for your answer. But I want per atom velocities which are averaged
over the time and I think the two ways you suggested do not provide such
values.

http://lammps.sandia.gov/doc/fix_ave_atom.html