[gmx-users] Inconsistent shifts.
s4026869 at student.uq.edu.au
Tue Dec 18 04:45:57 CET 2007
I have performed a search of the archive, but am yet to understand the
meaning of "inconsistent shifts".
I am using GMX331.
I am simulating a protein structure solved by NMR.
I have performed EM, PR and run the structure out for 500ps of MD before
beginning my production runs.
I am using both distance (to restrain a metal ion to a binding site) and
At ~4.l ns I have complaints about "2 inconsistent shifts" repeatedly in
my log file. It suggests I check my topology.
I am a little confused. I have another simulation exactly same
configuration except for a larger tau_t for the time averaging length ,
yet I have no complaints about inconsistent shifts!
What does "inconsistent shifts" mean?
Is there a way to fix this problem/ analyse what is happening?
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