Author Topic: turning on polarizability  (Read 290 times)

lifesmiel

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turning on polarizability
« on: March 28, 2018, 05:55:10 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


David Dubbeldam

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Re: turning on polarizability
« Reply #1 on: March 28, 2018, 08:18:16 PM »
RASPA does not contain fully working polarization. For that you need extensive modifications of the source code.
« Last Edit: March 28, 2018, 08:32:28 PM by David Dubbeldam »