thermo command

Hi all

I want to calculate surface tension and pressure of a system in a NPT ensemble.

what is your suggestion for thermo command to a good estimation of the above parameters.

Thanks alot

Best Regards

Elena

LAMMPS has a lot of wonderful tools, known as fixes and computes that can allow you to do calculations. And did you know you that LAMMPS can return more than just the default output? And that you can even get LAMMPS to print the output of specialized fix and compute calculations for you?

Well, you would have found that out if YOU HAD READ THE MANUAL.

—AEI

Surface tension is derived from components of the pressure
tensor I believe, i.e. components in the plane of the surface.
The thermo_style custom command can print out any
components of the pressure tensor.

Steve