[gmx-users] Wrong Shake Tolerance

Andreas Boozo Frank andreas.frank at ch.tum.de
Mon Mar 16 17:13:43 CET 2009

Dear Berk,

thank you very much for the quick reply. We have used regular 
reaction-field with cut-offs. The average temperature is not too low but 
5K too high (compared with the adjustment of the temperature bath), but 
it read on the user-list that this behavior is common when using RF. We 
are only interested in structure refinement in a solvent box, so 
hopefully the results are ok?! At least, the peptide structures look 
like as we expected it.



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