[gmx-users] Essential Dynamics Sampling (EDS) MD

Ran Friedman r.friedman at bioc.unizh.ch
Wed Jan 10 17:13:50 CET 2007

Dear all,

I'm trying to run MD with ED sampling. The target structure is a protein
taken from one simulation, the .tpr file is taken from a different one.
I'm using a subset of the CA atoms to calculate the eigenvectors. The
problem is that the MD run crashes after set-up.

Depending on the machine, it either crashes without any error message or
complains about "Too many iterations in routine JACOBI".

Any suggestions?


Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355593
Email: r.friedman at bioc.unizh.ch
Skype: ran.friedman

More information about the gromacs.org_gmx-users mailing list