MD simulations-reg

[GJK]

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

[Nordland]

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.

[GJK]

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

[Nordland]

I really dont understand your point.

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

[GJK]

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

[Anders Blom]

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.