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

From: Jérôme Hénin (
Date: Mon Mar 28 2011 - 15:43:46 CDT

On 28 March 2011 18:18, Bjoern Olausson <> 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.


This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:01 CST