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Topics - lifesmiel

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1
Output files / atom-pairs with no VDW interaction(s)
« on: March 28, 2018, 07:06:11 PM »
Hi Dr Dubbeldam:

I am a new user to the RASPA2.0.
I have run the examples from the RASPA2.0 manual and my own tests, warning of atom-pairs with no VDW interactions have been found in the output files.

In manual example "Adsorption of methane in MFI" atom-pairs with no VDW interactions had shown in the last part of output file.
When running my own test "Adsorption of O2 in flexible IRMOF-1" atom-pairs with no VDW interactions such as
Zn1-O_o2 Zn1-O_com O1-O_o2 O1-O_com....... (maximum 50 interactions shown)" were shown in the output file

With respect to the adsorption of methane in the same flexible IRMOF-1, no such warning popped up.

Best

Chao

2
Input files and parameters / turning on polarizability
« on: March 28, 2018, 06:55:10 PM »
Hi Dr Dubbeldam:

I am a new user to the RASPA2.0.
I am wondering how to turn on the polarization for absorbate and MOF? Is there any specification I need to make in input file or force-field files?

Best

Chao


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