PIMD using qbox
Posted: Fri Apr 10, 2026 3:08 am
Hello,
First many thanks for all your helps on my use of qbox, Francois.
I'd like to use qbox using the interface with i-pi for path-integral molecular dynamics (PIMD) simulation considering nuclear quantum effects.
The tutorial file showed that "Qbox can be used as a "DFT engine driven by another simulation code which includes i-pi."
The command for client-server communication is given below.
https://qbox.ucdavis.edu/doc/html/usage ... erver.html
However, the details of the method for qbox using the interface with i-pi is not given here.
If there is a recommendable tutorial file and/or resources that explain a step-by-step process for it, would you let me know?
There are several documents of i-pi, but it is difficult to find detailed resources made for qbox.
I installed qbox and had experience of performing it successfully thanks to your indications, but not for i-pi yet.
Best regards,
Young
First many thanks for all your helps on my use of qbox, Francois.
I'd like to use qbox using the interface with i-pi for path-integral molecular dynamics (PIMD) simulation considering nuclear quantum effects.
The tutorial file showed that "Qbox can be used as a "DFT engine driven by another simulation code which includes i-pi."
The command for client-server communication is given below.
https://qbox.ucdavis.edu/doc/html/usage ... erver.html
However, the details of the method for qbox using the interface with i-pi is not given here.
If there is a recommendable tutorial file and/or resources that explain a step-by-step process for it, would you let me know?
There are several documents of i-pi, but it is difficult to find detailed resources made for qbox.
I installed qbox and had experience of performing it successfully thanks to your indications, but not for i-pi yet.
Best regards,
Young