[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


More information about the DFTB-Plus-User mailing list