[gmx-users] Forcefield with halogen bonding treatments

Justin Lemkul jalemkul at vt.edu
Wed Feb 19 14:43:20 CET 2014

On 2/19/14, 4:32 AM, Dario Corrada wrote:
> 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.

The paper provides all the necessary information for adding the required atom 
types and bonded interactions.  Is there some problem in implementing it?



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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