[DFTB-Plus-User] Question about angular momentum conservation in molecular dynamics runs into DFTB
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Mon Jun 2 22:01:57 CEST 2008
Dear DFTB+ users and developers,
I was trying to follow the code to figure out how the angular momentum
conservation is handled into the programme during a MD run but I didn't
succeed.
I know that for isolated systems the angular momentum is not conserved
and it could undergo nonsense rotations. However, MD runs in DFTB+ does
not exhibit such a behaviour. How DFTB+ handles angular momentum
conservation in isolated molecules or where do I have to look at into
the code?
Thanks in advance.
Regards,
Reinaldo
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