I am working on carbon dioxide and I want to use periodic boundary condition.
I use boundary p p p, and atomic full style,but the dump file shows
that periodic boundary condition being applied like atomic system
regardless of molecules so the bonds were destroyed.
How lammps can use molecule center of mass for periodic boundary condition?
I am working on carbon dioxide and I want to use periodic boundary condition.
I use boundary p p p, and atomic full style,but the dump file shows
that periodic boundary condition being applied like atomic system
regardless of molecules so the bonds were destroyed.
no. bonds are not destroyed. this is entirely a visualization issue.
How lammps can use molecule center of mass for periodic boundary condition?
this is not how lammps works. pleas have a closer look at
the dump documentation. you can write out "unwrapped"
coordinates, which will keep molecules intact. if you want
per molecule wrapping, you can do this for example in
postprocessing, or could write a custom dump style.
axel.