AIMD simulations for the charged system

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luke419
Posts: 14
Joined: Tue Feb 27, 2024 2:50 am

AIMD simulations for the charged system

Post by luke419 »

Hello, Francois

Thank you for your helps on my use of qbox.
I'd like to perform AIMD of the charged system.
If it is possible, would you let me know how I can do this work using qbox?
Specifically, can I run AIMD for the system of Na+ in the liquid water (64 waters), not Na+ + Cl- in the liquid water?

Best regards,
Young
fgygi
Site Admin
Posts: 162
Joined: Tue Jun 17, 2008 7:03 pm

Re: AIMD simulations for the charged system

Post by fgygi »

Hello,
To set the net charge of the system, you can use the net_charge variable. For simulation of an Na+ ion in water, you should add

Code: Select all

set net_charge 1
in your input file. See http://qboxcode.org/doc/html/usage/vari ... net-charge .
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