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Re: [modeller_usage] weight restraints



On 5/27/10 6:49 AM, Armin Meier wrote:
I have a pir file with more than one template.
Each template has its distance restraints in the rsr-file.
Are you sure? That's not how Modeller builds restraints when using 
multiple templates. There should be a single restraint for each distance 
in the model; if you have multiple templates that restraint simply 
incorporates data from all of them.
How can I weight the distance restraints for each template individually,
i.e. all CA_CA-distance restraints for template t1 are weighted by a
factor w_t1, for template t2 w_t2 and so on, so that templates with
higher weight have more influence on the final structure.
You can't really, since it doesn't work that way. If you have two 
templates for a given distance, one of which has a distance of 5A and 
the other 10A, Modeller doesn't create two restraints on the distance, 
one at 5A and 10A, since that wouldn't work, of course - what you'd end 
up with would probably be a structure with a distance of 7.5A, which 
doesn't match either template. Instead, it combines the two observations 
into a single multi-modal restraint. See the 1993 JMB Modeller paper for 
the details.
If you really wanted to do it your way, you could run Modeller twice, 
once for each template, then combine the two restraint files using 
whatever scheme you like.
Rewriting the distance restraints and adding a weight as parameter maybe
is a solution
That seems unnecessarily complicated - you can simply reduce the 
standard deviation of a harmonic distance restraint to get the same 
effect as increasing the weight.
	Ben Webb, Modeller Caretaker
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