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
AIMD simulations for the charged system
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fgygi
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Re: AIMD simulations for the charged system
Hello,
To set the net charge of the system, you can use the in your input file. See http://qboxcode.org/doc/html/usage/vari ... net-charge .
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 addCode: Select all
set net_charge 1