[gmx-users] Bug in g_rms -> calculate RhoSc ??
baaden at smplinux.de
Tue Dec 17 13:31:08 CET 2002
>>> "K.A. Feenstra" said:
>> > Did you look at MArc's figures? It seemed like PBC errors to me... Or
>> > maybe lsq fitting errors.
>> What type of system is this? Maybe a di-(or multi-)mer across the box
>> edge could do this? Marc, could you also put up the normal rms figure?
it's a beta-barrel protein, I included a picture of the Calpha trace -
which is what I was analysing - at
As you can see, it is a monomer.
The normal rmsd is at
it is least-squares fitted to a selection of Calphas which show dominant
secondary structure for most of the trajectory.
I should maybe point out that I get the same kind of weird
rhosc plot for a number of other systems.
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
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