[ase-users] Molecular Dynamics Masses

[Eric Hermes]

You can set custom masses for atoms in your Atoms object with
my_atoms.set_masses([...]). This is in amu/Daltons.

Eric

On Fri, 2017-06-02 at 15:01 -0400, Tristan Maxson via ase-users wrote:
> Sometimes when doing MD simulations it can be helpful to set hydrogen
> to deuterium etc.  How can this be done with ASE,  I don't see any
> parameter to be set or used.  Is there a way to set only a single
> atom to a different mass as well?
> 
> Thank you,
> Tristan Maxson
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