[gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation

Jorden Cabal jordencabal at gmail.com
Fri Oct 11 12:12:41 CEST 2019


Dear Amit,
Please check if the Zn ion is included in both the groups declared for
temperature coupling. If you notice that it is is included, you can simply
create a group of all the atoms which is not in "Protein_NAD" group. You
can do this by using "!group_number" as far as I remember. Then try this,
it should work. Please mail if the problem persists.
Thank you and all the best.


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