[Pw_forum] Is geometry optimization same to MD?

[Mostafa Youssef]

Hi Shaofeng,


Relaxation will give you "a" structure but most likely it is not a representative  structure. MD will give you a set of possibly meaningful and representative solvation structures. If you average over these  meaningful structures, you can get useful information about the solvation of arsenic ion.

Arsenic is anticipated to be ionized in water, so you will need a charged system but Q.E. will automatically apply a neutralizing background.

Have a look at some of the early DFT MD work on solvation to get a better idea about what can and cannot be done.
For example:

http://www.sciencedirect.com/science/article/pii/S0009261497006180

Mostafa Y.
MIT
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