PM6-FM for D2O

[alberto santonocito]

Hi CP2K users,

I am trying to simulate D₂O using the PM6-FM method in CP2K. 

However I do not know how to define the mass of D since there is no &KIND section for this method, where you can define the mass of H as 2.0135 amu.

Is there a way to specify the mass of the deuterium isotope when using PM6-FM or a semi-empirical method? 

Thanks in advance

Alberto

[Frederick Stein]

Hi Alberto,

The &KIND sections have keywords termed ELEMENT and MASS for the specification of element and mass.

HTH,

Frederick

[alberto santonocito]

Hi Frederick,

thank you a lot,

Alberto