AMBER Archive (2005)

Subject: AMBER: nmode with ibelly

From: Martin Sippel (masi_at_nmr.mpibpc.mpg.de)
Date: Mon Jun 06 2005 - 04:38:42 CDT

Dear all,

using nmode in amber8, I want to do some entropy calculations on a protein-ligand-complex. The system is pretty large,
hence I employ the ibelly-option to fix the major part of my protein, but even with only two residues allowed to move, nmode
still gives the "segmentation fault" error message, nothing else. I have 2 gigs of memory, so that should be no problem.
Calculations only for the 80-atom-ligand work well, so I don't see the reason why calculations for only two residues of my
complex shouldn't work?!

Can anyone help me, please?

Regards,

Martin

---------------------------------------------------------------------------
Martin Sippel
Max-Planck-Institute for Biophysical Chemistry
NMR-based Structure Biology, Office 5
Am Fassberg 11
37077 Göttingen
Germany

Tel.: +49 551 201 2215

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu