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
PIMD using qbox
Forum rules
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.
-
fgygi
- Site Admin
- Posts: 168
- Joined: Tue Jun 17, 2008 7:03 pm
Re: PIMD using qbox
Hello Young,
Thanks for your message. The i-PI interface for Qbox was developed by Arpan Kundu. It is available at https://github.com/arpank-2380/ipi-qbox-interface . Arpan has also been the expert in using this interface. I will alert him to this thread.
Best,
Francois
Thanks for your message. The i-PI interface for Qbox was developed by Arpan Kundu. It is available at https://github.com/arpank-2380/ipi-qbox-interface . Arpan has also been the expert in using this interface. I will alert him to this thread.
Best,
Francois