Dear Siesta users:
How are you!
First, I am sorry for disturbing you, but I am a new Siesta user and I'd
like to ask you some questions on the function of SIESTA.
My questions are the following:
1)Can we apply a constant initial velocity on some atoms of a system, in
a MD simulations performed by Siesta?
I know, the atoms are assigned random velocities drawn from the
Maxwell-Bolzmann distribution with the corresponding temperature in a MD
simulation, however, you know, the constraint of zero center of mass velocity
is imposed.
I am doing some jobs in tribology, saying, sliding a tip on the surfaces.
So, a constant velocity along some specific directions is to be applied on the
tip atoms...
2)Alternatively, can we apply external force on the atoms?
If it is okay, how to construct the input file? Or should we modify the
source code?
I think these two questions are very simple and general in a MD
simulations, but I really don't know how to deal with it in the Siesta...
It's my great honor to get any of your response and suggestions.
Thanks a lot!
Best Wishes!
Sincerely Yours
S.F. Li
