[gmx-users] Simulations with Nitroxide Spin Label

[Mark Abraham]

On Feb 6, 2014 4:41 PM, "akk5r" <akk5r at virginia.edu> wrote:
>
> Hi,
>
> Does anyone know if there is a way to incorporate a nitroxide spin labels
> into a gromacs simulation of proteins in water. With NMR and EPR it is
> possible to obtain distance restraints between labels, and I am interested
> to incorporate these restraints into my simulation. If there is a way to
> incorporate the label,

Atoms come pre-labeled with unique numbers in MD, so that part is easy.

> what force fields have parameters for the nitroxide?

No idea, sorry. But when you find them, test thoroughly.

Mark

> Best Wishes,
> Ali Khan
>
>
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