Entropy

LAMMPS LAMMPS Mailing List Mirror
1

Dear Users

Is there any option (keyword) to calculate the entropy of a system through LAMMPS simulation?

If No, How should I do that?

Best Regards

Sent with Mailtrack

2

No, because the most complex part of that task is defining what degrees of freedom you’re computing the entropy of, and between which thermodynamic states.

The best approach is (1) finding the statistical-thermodynamic property that is most appropriate to measure for your system, then (2) read the LAMMPS documentation for how to compute that property, and only in case of an inconsistency in the docs ask the mailing list for more info.

Giacomo