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

Justin Lemkul jalemkul at vt.edu
Mon Sep 3 20:18:34 CEST 2018

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

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