[gmx-users] angular momentum.

[Nguyen Hoang Phuong]

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? 

 
Regards,

Phuong
------