Re: Differences between ABF and metadynamics

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Tue Sep 13 2011 - 08:45:17 CDT

Hi Alex,

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:

colvar {
 name psi
 width 5.0
 lowerboundary -180
 upperboundary 180
 dihedral {
   oneSiteSystemForce
   group1 {
     atomnumbers 10
   }
   group2 {
     atomnumbers 9
   }
   group3 {
     atomnumbers 7
   }
   group4 {
     atomnumbers 5
   }
 }
}

Best,
Jerome

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:
> http://alex-agapov.blogspot.com/
> These images don't change in time.
> --
> with best regards,
> Alex
>

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