[Pw_forum] Molecular Dynamics

[Nicola Marzari]

In a damped dynamics, rather than a real dynamics, you want all atoms to 
move
with the same speed towards the minimum - it's like a very simple 
preconditioning.

The system is stable (or metastable) if it doesn't want to move anymore.

Last, *PLEASE* sign with affiliation.

			nicola


On 20/10/2015 17:10, fadwa fad wrote:
> Dear all,
>
> 1- I saw in tutorial of Molecular Dynamics that I should change the
> ionic masses to accelerate the minimization, I don't understand  why?
> and why it value is decrease? I know that the ionic masses identify the
> type of atom.
>
> example of Benzene Molecule :
>
> C 12.0d0 c_blyp_gia.pp
> H 1.00d0h.ps <http://h.ps>
>
>
> C 2.0d0 c_blyp_gia.pp
> H 2.00d0h.ps <http://h.ps>
>
> 2- After the running How can I know that the system is stable or not?
>
>   I am eagerly hoping someone can help me.
>
>   Thank you.
>
> Fadwa
>
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project