[gmx-users] Inconsistent shifts.

Mitchell Stanton-Cook 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 
orientation restraints.

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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