How to prepare the POTENTIAL.INP file

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Yoghurt
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Joined: 12 May 2019, 02:49
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How to prepare the POTENTIAL.INP file

Post by Yoghurt » 12 May 2019, 09:52

Dear all,
I am trying to use the model of 'Polarizable embedding calculations' in Dalton to calculate the TPA properties of a small molecule surrounded by a protein. We know that the MULTIPOLES and POLARIZABILITIES of the protein are needed in the POTENTIAL.INP input file. So how could I obtain these parameters? Does it need other softwares? Thanks a lot.

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magnus
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Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
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Re: How to prepare the POTENTIAL.INP file

Post by magnus » 12 May 2019, 10:03

The following might be helpful to get started:
https://onlinelibrary.wiley.com/doi/ful ... /qua.25717

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