From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Tue Sep 13 2011 - 08:45:17 CDT
Sorry, I missed something in your input. The oneSiteSystemForce option
results in the _first_ group to be used for force measurement. So to
ensure colvar orthogonality, you need to change the order of atoms in
psi so that atom 10 (which is unique to psi) is in group1:
On 13 September 2011 15:19, Alex <alniagap_at_gmail.com> wrote:
> Hi Jerome,
> for both simulations have chosen the same colvar space. These colvars
> are chosen from the knowledge about the most stable conformations of
> molecule which were obtained from quantum chemistry calculations.
> I have post with calculated histograms here:
> These images don't change in time.
> with best regards,
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