[gmx-users] where do Zinc parameters come from ?

[Justin Lemkul]

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

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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