Re: Rotate two linked proteins against each other and calculate energy profile

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Mon Mar 28 2011 - 15:43:46 CDT

On 28 March 2011 18:18, Bjoern Olausson <namdlist_at_googlemail.com> wrote:
> It looks like this would solve the problem but:
> colvars:   Error: keyword "wraparound" is not supported, or not recognized in
> this context.

That is because wrapAround is an option of the component, not the
colvar; it belongs inside the dihedral {} block. The reason for this
is, with a component such as dihedral, the code knows where it stands
with respect to periodicity. Since colvars can be complicated
combinations, there is not much the code can do on a very general
basis, so all the periodic treatment is done at the component level.

Jerome

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