Hi,

in the gaussformat.cpp file the atomic coordinates are read from either
                           Input orientation:
or
                          Standard orientation:
in practice the last occurrence of either is used. These coordinates are 
very different (rotated and translated).

I would think both might be of interest however there is no mechanism to 
control which coordinates one gets. Or is there?

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
sp...@xray.bmc.uu.se    http://folding.bmc.uu.se

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