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consideration of sigma-hole of halogen atoms #3

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keisuke-yanagisawa opened this issue Apr 16, 2022 · 2 comments

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keisuke-yanagisawa commented Apr 16, 2022

Jorgensen WL and Schyman P, "Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents, JCTC 8, 3895-3901, 2012

... should it be done with probe preparation? (with QM tools such as Gaussian)

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keisuke-yanagisawa commented Apr 17, 2022

http://molecular-modeling.dq.ua.pt/mediawiki/index.php/Implementation_of_an_Extra_Point_of_charge_for_halogen_bonding

Distance between Ep and halogen atoms:

pre-defined values are used at first
optimize the distance with consideration of minimization of RESP error

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keisuke-yanagisawa commented Aug 24, 2023

https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26841
Here is an example article how to create Ep

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