[gmx-users] angular momentum.

[K.A. Feenstra]

Nguyen Hoang Phuong wrote:
> 
> 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?

Yes, it is caused by a build-up of integration and/or round-off
errors, which unfortunately is inevitable in a computersimulation.
Try David's suggestion...

-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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