[gmx-users] CHARMM36 force field available for GROMACS

Justin Lemkul jalemkul at vt.edu
Tue Mar 18 18:48:22 CET 2014

On 3/18/14, 1:32 PM, Gmail2 wrote:
> Dear Justin,
> Did you provide/add the parameters for Zn bound to OH- (hydroxide ion) and Zn bound to H2O (water) in updated CHARMM36 ff? For example, this state is important for some structures. E.g. Carbonic anhydrase.

No.  We don't have any special parameters for such interactions.  Sounds better 
suited to QM, anyway :)



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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