[gmx-users] angular momentum.

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Fri Sep 27 10:26:32 CEST 2002

Dear All,

the simulations of a peptide in vacuum are performed using NVE
ensemble. In principal, the angular momentum of the molecule should be
conserved but in my simulations, its magnitude  increases as a function of
time. Does anyone know why?

Another question is that how GROMACS calculates the rotational
inertia tensor for a planar molecule? 



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