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Topics - zjuhjx

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Output files / Enthalpy of adsorption "nan"
« on: May 15, 2018, 04:29:34 PM »
I am kinda confused as I tried the heat of adsorption case in the tutorial directory and found "nan" for the value of the Enthalpy of adsorption. Any clue about what's wrong?

2
Input files and parameters / The flexibility of IRMOF-1
« on: May 11, 2018, 05:59:36 AM »
Since the framework.def of IRMOF-1 only contains the parameters of the organic linker atoms, my guess is that the Zn are ignored(fixed) during the simulation. So my question is "is it an approximation due to the lack of reliable parameters of the bonded interations between the Zn and organic atoms?"

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