Qbox List

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

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