Tue, 27 May 2003 13:14:09 -0500 (EST)
I am using MMTK's findTransformation to match some backbone atoms
from one residue onto another for residue substitution. Specifically, I
am trying to match [C, C_alpha, C_beta] from one residue onto the same
group of atoms on another.
Most of the time this works just fine, but in one case, the C from
one residue is matched to the C_beta of the other, and vice versa. The
final mapping ends up being like this:
Does anybody know what could cause this sort of error? I've tried
looking at the code for findTransformationAsQuaternion(), but it's a bit
confusing to me. What I need is for the atoms to be matched by name, but
I'm not sure if this is being done or not.