A “Direct" Rotation Function

The success of the $PC$-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 $PC$ 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 2023-11-10