Michael Grabe wrote: > I am having trouble with my absolute restraints > > I have a restraints file read in that looks like this: > > MODELLER5 VERSION: MODELLER FORMAT > R 3 1 11 34 1 2 0 3520 -16.00 0.01 > R 3 1 11 34 1 2 0 3546 -16.00 0.01 > R 3 1 11 34 1 2 0 3575 -16.00 0.01
This looks OK, provided you only want to restrain only the x coordinates (feature 11).
> And in my TOP file I add the restraint as follows: > > SUBROUTINE ROUTINE = 'special_restraints' > READ_RESTRAINTS FILE = 'restraints.rsr' > SET ADD_RESTRAINTS = on > RETURN > END_SUBROUTINE
You need to set ADD_RESTRAINTS before you call READ_RESTRAINTS, otherwise they won't be added. (I recommend you use Python scripting rather than the obsolete TOP interface, as the problems of this nature are common with the latter language.)
> But it doesn't do anything. I am pretty sure that > I am calling on everything correctly, and I > have seen this problem posted by others before.
The problem was last posted around May last year. While absolute position restraints were added correctly, they were being de-selected during model building due to a bug in PICK_RESTRAINTS. This was corrected in the Modeller 8v1 release in June last year. If you are still using 8v0 or earlier, I recommend that you upgrade to 8v2 to get the fix.
Ben Webb, Modeller Caretaker