Hello,
I have a metal ion sitting on a two-fold. I assigned it an occupancy of 0.5
but Refmac keeps refining it away from that position so that in the end
there is a symmetry-related ion 1.6A away. I thought that this problem has
been rectified long ago? Certainly I had several occasions where Refmac
would automatically recognize special position and automatically assigned
proper occupancy (1/n). Not sure why this particular case is different...
This behavior is the same in:
Refmac 5.5.0088 (Windows)
Refmac 5.5.0102 (Windows)
Refmac 5.6.0117 (Windows)
Refmac 5.5.0109 (Linux)
I also tried leaving it at occupancy 1.0 and also tried renaming MN2+ to
water at occupancies of 0.5 and 1.0. All to no avail - the atom is always
shifted away from the density.
Anything I can do to force Refmac to keep it nice and tidy?
Thanks and Happy New Year!
- Dima
