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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:


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Sat Mar 11 09:37:37 PST 1995