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

[Ran Friedman]

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?

Thanks,
Ran.

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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
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