[DFTB-Plus-User] Rotational DOF in gas phase MD
Manuel Dömer
manuel.doemer at epfl.ch
Fri Feb 19 11:29:04 CET 2010
Dear DFTB users,
I have been running an NVT MD of a peptide in gas phase. Time step = 1
fs. Visual inspection of the trajectory shows a significant amount of
kinetic energy is being transfered to the rotation of the molecule. Is
there a way to avoid this, besides probably decreasing the time step?
I did not find anything related to this in the manual or an earlier
post.
I have set KeepStationary = Yes, but this only affects the
translation, as I understand.
Many thanks in advance and best wishes,
Manuel
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