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.
[email protected] http://folding.bmc.uu.se
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