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.
How to prepare the POTENTIAL.INP file
- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: How to prepare the POTENTIAL.INP file
The following might be helpful to get started:
https://onlinelibrary.wiley.com/doi/ful ... /qua.25717
https://onlinelibrary.wiley.com/doi/ful ... /qua.25717
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