 | Xplor-NIH home Documentation |
Next: Generation of All Symmetry Up: Molecular Replacement Previous: A Packing Function
A “Direct" Rotation Function
The success of the 
-refinement procedure suggests that it might
be a good idea to try a “direct" rotation search in difficult cases,
i.e., to rotate the molecule explicitly and compute
the target at each sampled orientation. The following
input file illustrates how to accomplish this. Note
that this direct search strategy is quite CPU time-consuming but
is feasible on modern workstations or supercomputers.
The list of rotation function values in the file “search.dat" needs to be sorted by value. This can be accomplished by the following FORTRAN program and the UNIX “sort" facility:
Xplor-NIH 2025-03-21