[gmx-users] Inorganic ammonium sulphate with CHARMM force field

Justin Lemkul jalemkul at vt.edu
Wed Mar 23 19:20:23 CET 2016

On 3/23/16 1:42 PM, gozde ergin wrote:
> Hi everybody,
> I would like o run ammonium sulphate solution with CHARMM force field in GROMACS.
> pdb2gmx is not working because the residue type is LIG.
> I tried to use swissparam and paramchem website however both do not support the inorganic sulphate and ammonium explicitly.
> Is there any other easy way to get the ammonium sulphate input parameters with CHARMM force field for Gromacs ?

It should be straightforward to derive suitable parameters by analogy from the 
existing model compounds in the force field, e.g. methylammonium and methylsulfate.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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