[gmx-users] Possible Bug GROMACS 3.3.1 - NMA
mgoette at mpi-bpc.mpg.de
Tue Sep 5 14:35:43 CEST 2006
I just observed very strange results with my system (around 700 atoms in
vacuum), when doing normal mode analysis. The eigenvalues were all negative.
I then took an old nma-system from Bert de Groot and did the nma with
3.3.1 on it and observed the same strange results. After that I tried
3.2.1 on that system and the results were quite similar to the ones Bert
got with 3.1.4.
My vacuum-system yields (more or less) correct (not nice) results on the
Is there something new to obey in 3.3.1 what isn't mentioned in the
manual (3.11 NMA)?
If not, I would think, there's a bug.
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
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