Hi,
I did a caluclation for the moment of inertia of amino acid
molecules using g_gyrate with the options -p and -moi for calculating
the moments of inertia with respect to the principal axes. I noticed
that in the output matrix there are 5 columns: one is for time and then
one is labeled "Itot" and then three for the moments of inertia around
the principal axes. My quesstion is what does "Itot" mean? It should
mean "total moment of inertia" but about which axis? Is it an axis that
passes through the centre of mass of the molecule? If so, what is its
orientation? I could not find a clear answer in the documentation so any
help will be much appreciated. Thanks alot,
Regards,
George
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