QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on March 2, 2014, 16:59

Title: MD simulations-reg
Post by: GJK on March 2, 2014, 16:59

We have MD optimization in ATK in addition to optimize geometry.

When to use MD.Sice in some of the papers it is reported MD simulation gives correct coordinates which can be implemented in DFT/NEGF.

Can DFT in ATK can optimize the structure using MD optimization correctly?

Kindly give me suggestions on this and how and when to use this MD optimization tool

Regards
Janani.K

Title: Re: MD simulations-reg
Post by: Nordland on March 3, 2014, 08:55

MD is not really a method for optimizing a structure. It can be used as method for simulating an annealing process which could perhaps be a experimental local minimum.

Title: Re: MD simulations-reg
Post by: GJK on March 3, 2014, 18:27

Thank you Mr.Nordland

But for optimization of biomolecules most of them are choosing MD simulation then device with ATK? Your suggestions and comments please

Title: Re: MD simulations-reg
Post by: Nordland on March 4, 2014, 08:03

I really dont understand your point.

MD is not an optimization as it does not move the configuration to a minimum

Title: Re: MD simulations-reg
Post by: GJK on March 4, 2014, 18:49

I mean MD simulations give correct coordinates for biomolecules as reported in some papers? then optimize for device configuration

Title: Re: MD simulations-reg
Post by: Anders Blom on March 5, 2014, 00:26

As explained above, MD is not a way to get a minimal energy configuration, but it can be used as a way to move a configuration closer to the minimum, if the initial geometry is very far from it.