[gmx-users] Fe(2+) nonbonded parameters
jalemkul at vt.edu
Fri Nov 16 22:49:22 CET 2012
On 11/16/12 4:01 AM, Steven Neumann wrote:
> On Thu, Nov 15, 2012 at 5:51 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 11/15/12 12:47 PM, Steven Neumann wrote:
>>> So what would you do to get those parameters asap?
>> Get what parameters? The ones shown below (except Cu2+) have no citation
>> and no one has vouched for their authenticity. As such, the decision was
>> made to delete them to prevent anyone from blindly using them, hoping that
>> they are right. Given this information, it would be unwise to use them
>> unless, as I said, you know where they came from and believe them to be
> I found the source of the Fe(2+) parameters below from QM/MC simulations:
Thanks for finding this. I will encourage a citation to be added in the OPLS
force field about this.
> Please, see table 1. I think it is a reasonable source for the usage
> Fe(2+) in aqueous solution with protein.
> Would you comment please?
It's up to you whether you believe the parameters are reliable enough for
whatever it is that you're doing. I can't assess that for you.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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