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turning on polarizability
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Topic: turning on polarizability (Read 2222 times)
lifesmiel
Newbie
Posts: 5
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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David Dubbeldam
Full Member
Posts: 230
Re: turning on polarizability
«
Reply #1 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.
«
Last Edit: March 28, 2018, 09:32:28 PM by David Dubbeldam
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turning on polarizability