On 11/16/12 4:01 AM, Steven Neumann wrote:
On Thu, Nov 15, 2012 at 5:51 PM, Justin Lemkul <jalem...@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
suitable.
-Justin
I found the source of the Fe(2+) parameters below from QM/MC simulations:
http://www.sciencedirect.com/science/article/pii/S0009261407014388
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
--
========================================
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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