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.