From one structure to another
- From: "John R. Nash" <nash &$at$&
chem.wisc.edu>
- Subject: From one structure to another
- Date: Wed, 24 Jan 1996 13:14:11 -0600
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-==-