[gmx-users] question about xaver.pdb from g_rmsf
baaden at smplinux.de
Sat Oct 11 16:38:01 CEST 2003
could somebody give some details on how the average coordinates
in xaver.pdb (generated via g_rmsf -ox) are calculated ? I have
compared with a homewritten perl script that calculates the average
by equally averaging all frames.
If I only analyze the coordinates of a single frame, the result is
For any bigger number of frames there is a deviation.
I have verified my perl script (by re-calculating the averages by
hand), and it is correct, eg does the simple average weighting
every frame the same (ignoring time information).
What does g_rmsf do differently ?
Thanks in advance,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.marc-baaden.de
FAX: +49 697912 39550 - Tel: +33 15841 5176 ou +33 609 843217
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