[gmx-users] where do Zinc parameters come from ?
jalemkul at vt.edu
Mon Dec 19 14:05:50 CET 2016
On 12/19/16 6:04 AM, CROUZY Serge 119222 wrote:
> Hello users
> Can anyone tell me where the LJ parameters for Zn2+ come from in the Gromacs gromos54a7.ff force field ?
> (Literature reference for instance)
> ;name at.num mass charge ptype c6 c12
> ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09
> I'm actually looking for parameters for Fe2+ which I could try to derive using the same approach
> (I know these nonbonded parameters will remain a poor approximation of the mertal behavior but I'm only interested in keeping the metal site "geometrically sound")
Try contacting the GROMOS authors. Those parameters have been in the force
field, unchanged, since 43A1 and the only reference I can find are the GROMOS
files themselves, which have no published references or refer to the GROMOS
manual, which requires you to purchase it.
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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