SMASS
Posted: Wed Feb 29, 2012 10:49 am
Dear all,
what about SMASS in MD? In VASP it is expressed as atomic mass (am). But, as far as I understood it represents the moment of inertia and according to this it should be expressed as mass*length**2 unit.
Other codes give to Nose mass the value expressed in Ry*fs**2, so I was wondering how to convert such unit in the am used in VASP.
Thanks,
Giacomo
what about SMASS in MD? In VASP it is expressed as atomic mass (am). But, as far as I understood it represents the moment of inertia and according to this it should be expressed as mass*length**2 unit.
Other codes give to Nose mass the value expressed in Ry*fs**2, so I was wondering how to convert such unit in the am used in VASP.
Thanks,
Giacomo