Dear support, how is possible to visualize the displacement of a specific atom in a specific direction?
For example the displacement of the 27 atoms in the x direction. And suppose that I want pull the atoms with a force K(x-vt) it is possible to plot this quantity in the log file?
Regards
Nicola
Dear support, how is possible to visualize the displacement of a specific
atom in a specific direction?
i would do it in VMD with some simple scripting.
For example the displacement of the 27 atoms in the x direction. And suppose
that I want pull the atoms with a force K(x-vt) it is possible to plot this
quantity in the log file?
should be doable. have a look at how variables work. you have access
to coordinate through them and the can be evaluated immediately or
at a specific step. you can then use, e.g., fix print to output it.
cheers,
axel.
To output it, put the atoms in a group, define a variable
that computes the center-of-mass of the group, print
out the variable with thermo output.
Steve