Hi
I wanted to know what is the maximum concentration this ion parameter are
safe to use. I have a protein which needs to simulated at a very high salt
concentration of 9.3 M. However, at this salt concentration, simulation
shows that the salt self-crystallize and there is a low interaction with
the protein. My doubt is that may be at this salt concentation the salt
parameters does not work as they might have been parameterized at a lower
salt concentration.
Jagannath
On Mon, Oct 12, 2015 at 6:17 PM, David A Case <
dacase.scarletmail.rutgers.edu> wrote:
> On Mon, Oct 12, 2015, jagannath mondal wrote:
> >
> > I saw there is parameters of Bromide ion by Cheatham and coworker ( 2008
> > J.Phys.chem B) that was parameterized in TIP3P water. Can one use this
> > along with amber forcefield ?
>
> Yes: the expectation is that you will use the Joung-Cheatham ion parameters
> (choose the one that matches your water model) in conjunction with Amber
> parameters for biomolecules.
>
> ....dac
>
>
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Received on Thu Oct 15 2015 - 22:00:03 PDT
