Hi All,
Is there a means of calculating regional density of a substance within your domain? Secondly, how would one go about outputting the dimensions of the simulation box which is being changed by a fix NPT?
Regards,
Peter
Hi All,
Is there a means of calculating regional density of a substance within your domain?
please have a look at compute chunk/atom and fix ave/chunk.
Secondly, how would one go about outputting the dimensions of the simulation box which is being changed by a fix NPT?
box parameters are available as thermo keywords and the box geometry is also output in LAMMPS dumps (e.g. atom, custom).
axel.
Thank you Axel.