[gmx-users] Metal Ion Modelling

Quyen V. Vu vuqv.phys at gmail.com
Sat Nov 11 11:45:41 CET 2017

Dear GMX community,
I want to simulate a long simulation of enzyme, ligands and metal cofactor
(Mg2+), we also have NACL salt in the environment.
I know that there are three model of metal ion: Bonded, Nonbonded, and
Cationic Dummy atom.
So which model for Mg2+ should I use in this case?
Thank you in advance!

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