Re: principal axes in colvars

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Jun 14 2017 - 07:23:30 CDT

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Hi Stefano,

That is not implemented, however as far as I know the "orientation"
component (and its derived quantities) can provide the same information in
a more robust way.

Jerome

On 14 June 2017 at 13:28, Stefano Guglielmo <stefano.guglielmo_at_unito.it>
wrote:

> Dear NAMD users,
>
> is there a way to specify the main axis of inertia of a molecule as a
> collective variable to be used in biasing methods with NAMD colvars module?
>
> Thanks in advance
>
> --
> Stefano GUGLIELMO PhD
> Assistant Professor of Medicinal Chemistry
> Department of Drug Science and Technology
> Via P. Giuria 9
> 10125 Turin, ITALY
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