[gmx-users] Fe(2+) nonbonded parameters

[Justin Lemkul]

On 11/15/12 12:18 PM, Steven Neumann wrote:
> Dear Gmx Users,
>
> Maybe someone before was simulating Fe(2+) in water and protein system
> using Charmm27 ff. I am looking for nonbonded parametrs. I found in
> OPLSAA:
>
> ; These ion atomtypes are NOT part of OPLS, but since they are
> ; needed for some proteins or tutorial Argon simulations we have added them.
>   Cu2+       Cu2+   29	63.54600     2.000       A    2.08470e-01  4.76976e+00
>   Fe2+       Fe2+   26	55.84700     2.000       A    2.59400e-01  5.43920e-02
>   Zn2+       Zn2+   30	65.37000     2.000       A    1.95200e-01  9.78219e-01
>   Ar         Ar     18	39.94800     0.000       A    3.41000e-01  2.74580e-02
>
> But not sure whether I can use them?
>

These are undocumented parameters that are being removed for the next release. 
Don't use them unless you can find where they came from and you trust that source.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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