[gmx-users] Drude polarization ff for Ca2+ and Mg2+

[Justin Lemkul]

On 8/31/18 4:15 PM, Xianchi Dong wrote:
> Dear GMX users,
> I am wondering where I can find the polarization parameter for Ca2+ and/or
> Mg2+ for Gromacs?

If you're referring to the parameters from dx.doi.org/10.1021/ct900576a 
then you won't be able to do such simulations in GROMACS because NBTHOLE 
is not yet implemented. Use NAMD or OpenMM.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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