From: Ekaterina Sobakinskaja (Ekaterina.Sobakinskaja_at_jku.at)
Date: Wed Jan 24 2018 - 09:27:28 CST
Dear NAMD users,
in my simulations I need to rotate 2 helices in the protein complex to
obtain conformation I need. Other helices must remain in their places.
I'm going to use nonequlibrium SMD protocol. I was trying the example
GlPt, given in the Tutorial, and fixed few helices in the protein, using
I have also modified colvars.conf accordingly.
The simulations were started, but then I got the error message:
Reason: FATAL ERROR: Error in the collective variables module: exiting.
colvars: Too many iterations in routine jacobi.
FATAL ERROR: Error in the collective variables module: exiting.
How can I resolve it? Or may be I should use another method to solve my
Any help will be appreciated!
thank you in advance,
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