[ase-users] Molecular Dynamics Masses

Tristan Maxson tgmaxson at gmail.com
Fri Jun 2 21:01:40 CEST 2017


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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