Hi ccp4bb, Apologies if this is a naive inquiry.
I'm trying to add NCS restraints to NCS conserved waters in a structure (in P2), and finding it more challenging than I expected. I understand that * sortwater* should be able to do this for me, and I runs without problem, except when I try to input the transformation matrix. The message returned is that the matrix is not "orthonormal". My vector algebra is pretty rusty, but if I understand correctly, this is because I'm in P2, and the matrix needs to be transformed into a different axis system? This is where my limited background stops me - if this is what I need to do, I don't know how to transform to the appropriate matrix for sortwater. So, questions in order of increasing specificity: 1. Is there a more appropriate software that can allow me to implement NCS restraints on my waters? 2. If not, and I need to use sortwater, is there an appropriate way to determine the correct transformation matrix? 3. If not, how should I go about converting the matrix? 4. Or should I just hunker down for 4 days and pick the equivalent waters by hand? (not a pleasant prospect) I have a sneaking suspicion the solution is hiding in plain sight in one of the packages I already use, but if so, I can't seem to find it. Thanks in advance for your help. Cheers, Shane Caldwell McGill University
