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RASPA => Input files and parameters => Topic started by: haoyuan on April 26, 2018, 12:40:38 AM

Title: BarrierCrossing examples?
Post by: haoyuan on April 26, 2018, 12:40:38 AM
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!

Haoyuan
Title: Re: BarrierCrossing examples?
Post by: David Dubbeldam on May 08, 2018, 01:38:05 PM
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.