Hi
I want to do radiation damage in Fe by MD simulation. I have generate the pure iron structure and will use Fe_2.eam.fs for atom pair. I have no idea how to write command for Si+2 which have 5Mev energy for radiation.
Can anyone help me about it?
Is just (for example)
#set PKA atom and velocity
group PKA id == 633
velocity PKA set 2.0e2 0.0 0.0 units box
attached basic script
Is just (for example)
#set PKA atom and velocity
group PKA id == 633
velocity PKA set 2.0e2 0.0 0.0 units box
attached basic script
Hi Alberto Fraile
Thank you very much for your response. I have tried your script for my system it is working.
I have question for id == 633. I have searched about it but did not get anything about it. I assume 633 mean Si. and velocity 200 only in X direction. Can you help me to get full information about it.?
Hi
"id == " mean the id of an atom, the atom that you use to start the PKA
in this case atom number 633.
Is just an example.. you can change that, of course
for the meaning of
velocity PKA set 2.0e2 0.0 0.0 units box
is as you say: vx = 200 vy =0 vz =0
(and that can be changed as well )
is well explained in the manual
http://lammps.sandia.gov/doc/velocity.html
best
A
It is good idea to remove the angular and linear momentum of the entire system after you assign the velocity for the pka atom.
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