Ab initio molecular dynamics

[javispain]

Hello

Is it possible to run ab initio molecular dynamics, and to obtains pairs (positions, forces)?


Kind regards

Javi

[Anders Blom]

Pairs?
But yes, it's definitely possible, and absolutely very slow

[javispain]

Is there any tutorial for this purpose?

[Anders Blom]

It's not really that different from MD with a classical potential, except you use a DFT calculator instead, and of course choose the parameters for that as you would if it were a usual, single calculation (actually, perhaps a bit more accurate since you want good forces).

[javispain]

But I dont know how to obtain the forces from the  classical aproach

[Anders Blom]

Getting the forces is easy, but I don't see why you need it.
See http://docs.quantumwise.com/tutorials/md_basics/md_basics.html for instructions how to use MD in ATK