[gmx-users] Inconsistent shifts.

[David van der Spoel]

Mitchell Stanton-Cook wrote:
> 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?
has to do with periodic boundary conditions. check where your ion is ith 
respect to the protein.
anyway this should have been fixed in 3.3.2.

> 
> Is there a way to fix this problem/ analyse what is happening?
> 
> 
> Cheers
> 
> Mitch
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se