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RASPA => General => Topic started by: jimmy on April 18, 2021, 07:40:01 AM

Title: The difference between PMF/PT-MC and setting each MF/Temperature GCMC job
Post by: jimmy on April 18, 2021, 07:40:01 AM
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.
Title: Re: The difference between PMF/PT-MC and setting each MF/Temperature GCMC job
Post by: jimmy on April 19, 2021, 05:20:03 PM
Parallel tempering (PT)
Parallel mole fraction (PMF)
Title: Re: The difference between PMF/PT-MC and setting each MF/Temperature GCMC job
Post by: David Dubbeldam on May 05, 2021, 02:11:54 PM
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.
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