constraint failure in RATTLE algorithm for atom 3205

From: ydhuang2727 (ydhuang2727_at_163.com)
Date: Fri Nov 14 2008 - 19:42:20 CST

Hi,
  everyone,
please have a look at the following:
minimize 100000
run 10000000 ;# 10ns
NAMD stopped at 100000, right after minimizing.
and i got an error:
constraint failure in RATTLE algorithm for atom 3205 or 3188.
constraint failure ;simulation has become unstable.
It should be pointed out that the two atoms are both close to the ligand molecule of the protein and this error didn't occur when i used the protein alone, so i guess it is due to the existing of the ligand in the protein.
 
 I have no idea at what situation such a bug comes about, this is what i badly want to know!
Thanks for your kind consideration and look forward to your quick reply!
 
Bless!
 
dong,
 
 
 
 
 
 

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