QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: javispain on April 21, 2017, 01:04

Title: Ab initio molecular dynamics
Post by: javispain on April 21, 2017, 01:04

Hello

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


Kind regards

Javi

Title: Re: Ab initio molecular dynamics
Post by: Anders Blom on April 21, 2017, 01:38

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

Title: Re: Ab initio molecular dynamics
Post by: javispain on April 22, 2017, 20:35

Is there any tutorial for this purpose?

Title: Re: Ab initio molecular dynamics
Post by: Anders Blom on April 23, 2017, 07:45

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).

Title: Re: Ab initio molecular dynamics
Post by: javispain on April 23, 2017, 20:11

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

Title: Re: Ab initio molecular dynamics
Post by: Anders Blom on April 24, 2017, 08:22

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