ERROR: Constraint failure in RATTLE algorithm for atom 872

From: ydhuang2727 (ydhuang2727_at_163.com)
Date: Thu Nov 20 2008 - 19:49:08 CST

 
 Hi, everyone,
My systems are two complexs,
when i add water with DOWSER and solvate, both complex runs well,
but, when i further add water box, one annoying error occur frequently on one complex.
It's 'Constraint failure in RATTLE algorithm for atom X'(X is atom ID).
Of course, i have tried many times, but make not any sense. The only thing that i can confirm is atom X must be close to the Ligand, which in the binding site.
 
 
As to the other, it runs well still.
 
 the presentation may be not clear enough, my question is under what condition this error occur?!
 
 
Thanks for your kind consideration and lood forward to your quick reply!
 
best,
 
dong
 
 
 
 

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