Respected sir & all lammps user,
I am using Sw potential. Is there any option in lammps to print 2 body & 3 body energy?
2nd question is In Mean square displacement (MSD) i want to check the diffusion of particular coordinated atom(example 4, 5 coordinated atom). is it possible to check thhe diffusion of particular coordinated atom? if yes how to do in lammps.
Regards
Krishna
Respected sir & all lammps user,
I am using Sw potential. Is there any option in lammps to print 2
body & 3 body energy?
not with the existing facilities. you have to modify the source code.
2nd question is In Mean square displacement (MSD) i want to check the
diffusion of particular coordinated atom(example 4, 5 coordinated atom). is
it possible to check thhe diffusion of particular coordinated atom? if yes
how to do in lammps.
you can select one or multiple specific atoms, define a group and then
compute the MSD for that group. it is not possible to adjust this
group during the MSD calculation, though.
axel.
Respected sir & all lammps user,
I am using Sw potential. Is there any option in lammps to print 2
body & 3 body energy?
not with the existing facilities. you have to modify the source code.
Take a look at "rerun". You can use it to print energies using
different force-field parameters than the ones you used when you ran
your simulation:
http://lammps.sandia.gov/doc/rerun.html
When you do this, you can either set Aij = 0 (to discard the 2-body
forces), or set Lambda_ijk=0 (to discard the 3-body forces)
http://lammps.sandia.gov/doc/pair_sw.html
---- details ----
You can run the simulation to generate a "dump" file (trajectory file,
preferably saved often).
Then you can run LAMMPS again using the "rerun" command to read the
dump file created earlier, and print out "epair" containing the sw
energy.
(Use thermo_style if necessary to make sure "epair" is printed.)
http://lammps.sandia.gov/doc/thermo_style.html
http://lammps.sandia.gov/doc/thermo.html
Andrew