[gmx-users] editconf

Isabella Daidone i.daidone at caspur.it
Thu Apr 22 18:06:00 CEST 2004


> 
> No, it is not.
> But I just noticed there is a bug in the -princ option of editconf.
> The routine principal_comp does not center, so this should have
> been done before, but it is not.
> 
But is it correct that in principal, the inertia axes should be calculated
with respect to the center of mass?
Since there is this bug and since I need the correct aligment of the axes,
what should I do?
Is there a way to center the center of mass of the system onto the
cartesian origin?
Grazie
Isabella




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