RE: question on EWALD

From: Sichun Yang <>
Date: Mon 17 Feb 2003 15:28:00 -0800 (PST)

Thank you, Yong.
I will have a trial.


> across the unit cells. These are described in the manual. Of course,
> this typical 0.8g/cc is not really the state that you try to simulate.
> To reach a reasonable density (around 1g/cc), one needs to conduct a
> relatively short simulation at room temperature with NPT. This is the
> justification. I am not sure what do you mean by physics.
Received on Mon Feb 17 2003 - 15:28:00 PST
Custom Search