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Re: [modeller_usage] Upper limit distance restraint



Hello Miha,

you have to include a user distance-restraint, the
concerning chapter in the manual about these restraints 
and the parameters used is named "2.5 Calculation of 
spatial restraints".

There is also the FAQ at http://salilab.org/modeller/FAQ.html,
open it and look for "I want to add my own restraints".

This is an example (to be inserted in your .top file):

... [rest of your .top-file...]
CALL ROUTINE    = 'model'            
SUBROUTINE ROUTINE = 'special_restraints'
   SET ATOM_IDS = 'CA:25' 'CA:187'
   ADD_RESTRAINT RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 10.0 1.0  
 SET ADD_RESTRAINTS = off  
RETURN 
END_SUBROUTINE
 
I hope this helps you getting started.
Best wishes and happy modelling, 
 
Thorsten Schweikardt
Molecular Biophysics
Mainz, Germany


 
> > -----Ursprüngliche Nachricht-----
> > Von: Miha Pavsic [">mailto:]
> > Gesendet: Mittwoch, 3. Dezember 2003 10:54
> > An: 
> > Betreff: [modeller_usage] Upper limit distance restraint
> > 
> > 
> > Hello Modeller users,
> > 
> > I am looking for a way to specify upper limit distance restraint 
> > between CA atoms of two residues (eg., max 10 A between CA:25 and 
> > CA:187). Can someone please give me an example of doing this?
> > 
> > Regards,
> > Miha Pavsic
> > 
>