On Wed, Jul 17, 2019, Anuja Ware wrote:
>I am doing QM/MM calculations. Before minimisation, I have added four Na+
>ions to neutralize my system using 'addions2 Na+ 0' command. Among them,
>one of Na+ get added into my qm part and I don't want it in the qm
>interactions. So, how can I remove this Na+ and add it to another place in
>order to neutralize the system?
I'm not sure I understand your problem. You use the "qmmask" variable
to specify which atoms should be in the QM region. So just adjust that
variable so that the Na+ ions are not a part of that mask.
....good luck....dac
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Received on Wed Jul 17 2019 - 10:00:04 PDT
