From nash _-at-_)chem.wisc.edu Wed Jan 24 14:14:24 1996
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To: CHEMISTRY {*at*} www.ccl.net
From: "John R. Nash" <nash- at -chem.wisc.edu>
Subject: From one structure to another
Status: R


        I am seeking a utility that will take as input the cartesian coordinates
of compounds A and B and generate x number of intermediate structures in
between the two by interpolation (i.e. morphing from one structure to the
other). I know that some packages will do this sort of thing for "linear
synchronous transit" calculations, but I need the input files for a
computation where this is not included.  (The molecule is way too big for
GAUSSIAN... could the program perhaps be convinced to calculate the
coordinates w/o running the qm calculation on them?)  This seems like an
simple enough utility to write, but my guess is that it must have been done
by someone...

        Thanks in advance!
                -john nash
-==-John R. Nash-==-nash-!at!-chem.wisc.edu-==-Dept of Chemistry, UW-Madison-==-