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

[Steven Neumann]

So what would you do to get those parameters asap?

On Thu, Nov 15, 2012 at 5:19 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> 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
>
> --
> ========================================
>
> 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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