Print Page - turning on polarizability

Title: turning on polarizability
Post by: lifesmiel 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

Title: Re: turning on polarizability
Post by: David Dubbeldam on March 28, 2018, 09:18:16 PM

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

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RASPA => Input files and parameters => Topic started by: lifesmiel on March 28, 2018, 06:55:10 PM