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turning on polarizability

Started by lifesmiel, March 28, 2018, 06:55:10 PM

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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?



David Dubbeldam

RASPA does not contain fully working polarization. For that you need extensive modifications of the source code.