[gmx-users] Forcefield with halogen bonding treatments

Dario Corrada dario.corrada at gmail.com
Wed Feb 19 10:36:04 CET 2014

I am looking for a forcefield which better characterize the TCDD ligand.

In particular I have found that OPLS-AAx seems suitable [J Chem Theory 
Comput. 2012 Oct 9;8(10):3895-3801].

Unfortunately, the authors told me to contact the GROMACS community for 
the specific implementation.

Do you konw something about it? Could you suggest me alternatives for 
halogen bonding treatment


Bioinformatics and Computational Chemistry specialist

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