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setup for energy-bias GCMC?

Started by paulboone, April 14, 2020, 05:51:00 PM

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I am looking for how to configure the energy-biasing GCMC code that is shown in (1) Zhang, H.; Snurr, R. Q. Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations. J. Phys. Chem. C 2017, 121 (43), 24000–24010.

I've found and implemented the energy gridding functions, but I can't find any indication of the grid-based energy-biasing code in RASPA that is mentioned in the above reference. Can anybody point me to the right configuration for this, or where in the source code it is happening?

Thank you for any help!

David Dubbeldam

The energy-bias method is not implemented in RASPA (it is implemented in the code 'MUSIC').