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BarrierCrossing examples?

Started by haoyuan, April 26, 2018, 12:40:38 AM

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Hi Prof. Dubbeldam,

I'm trying to use TST to model the diffusion of adsorbate in MOFs and in RASPA manual I found that there's a simulation type called "SimulationType BarrierCrossing". However, there doesn't seem to be an example of that. Could you provide an example input? Thanks!


David Dubbeldam

There is a new example added to the last version (v2.0.31): examples/Advanced/dcTST-LTA_SI.
See also the updated raspa.pdf in: Docs.