[gmx-users] Location of a molecule in a dodecahedron
birgit.hischenhuber at meduniwien.ac.at
Thu Jul 8 16:25:56 CEST 2010
I simulate a molecule in a dodecahedron.
I used at the step with the editconf:
editconf -f name.gro -o name.dod.pdb -bt dodecahedron -d 2.0
After my simulation I looked at the first frame and saw, that at two
direction the molecule is actually 2 nm away of my edge, but the at the
third edge the molecule is not in the middle, but near the edge.
I looked also at the other pdb-files with the water before the simulation,
and there the location of the molecule is the same, in my opinion not in the
middle of the body.
Is this a bug? Or have I done anything wrong?
Thanks a lot for your helps!
DI Birgit Hischenhuber
Unit for Medical Statistics and Informatics
Section for Biomedical Computersimulation and Bioinformatics
Medical University of Vienna
Spitalgasse 23, BT88
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