The difference between PMF/PT-MC and setting each MF/Temperature GCMC job

[jimmy]

Dear all,
I am wondering what is the difference between the PMF/PT-MC simulations and we set several GCMC jobs with different Mole Fractions or Temperatures? Will PMF/PT-MC produce higher acceptance than we set individual jobs?

Thank you.

[jimmy]

Parallel tempering (PT)
Parallel mole fraction (PMF)

[David Dubbeldam]

Adsorption is most difficult to compute at low temperatures where the system might get stuck in meta-stable states. With parallel-tempering and hyper-parallel tempering you overcome these free energy bottle necks. Also techniques like expanded ensembles help to overcome the problem of low insertion/deletion rates.