Dear Lammps community,
I hope you are doing well.
I need to measure the electrical potential of my system (which is a polyelectrolyte network aka hydrogel)
I have bumped into Andrew Jewett’s post on the easiest way of doing that: using a dummy probe atom and subtracting the potential energy before vs after the inserted.
I have a couple of questions though:
-
How would you verify the obtained potential. (what kind of model system will you use to compare calculated data with the theoretical predictions)
-
How do you make sure that there is no overlap in the system when you insert the ghost atom.
-
The way I setup my simulation is to create an atom inside lammps and use run 0 to calculate the energy. Andrew Jewett mentions one could use rerun command. will it make any difference?
create_atoms 4 single $x $y $z units box
pair_coeff 4 * 0. 0.
group probes type 4
set type 4 charge 1.
run 0
variable tmppe equal ecoul
variable mype equal v_tmppe
print “$x $y z {mype}” append info_${infile}.dat
delete_atoms group probes
Thank you,
Vasilii.