Re: [modeller_usage] Weights of restraints

[Modeller Caretaker <modeller-care@ucsf.edu>]

On 3/30/10 7:19 AM, abdullah ahmed wrote:
> Is there a way to give preference to (or up-weight) one set of
> restraints over another?
> I have made distance restraints (group=physical.xy_distance) as well as
> "restraint_type = stereo" and would like for the distance restraints to
> be satisfied even if they cause violations of the "stereo" restraints.

Certainly - all of the commands that calculate or optimize the total 
energy/score of the system take a schedule_scale argument. This is a 
physical.values object, which can scale different groups of restraints. 
For example, to more strongly weight the xy_distance restraints you 
could say

sel.energy(schedule_scale=physical.values(default=1.0,
                                          xy_distance=10.0))

See also http://salilab.org/modeller/9v7/manual/node241.html for an example.

	Ben Webb, Modeller Caretaker
--
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