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Unread 07-19-2011, 09:52 AM
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Default What is the violation statistics best practice?

What is the violation statistics best practice?

I am wondering whether anyone knows if there is an established "best practice" on how many restraint violations (distance and dihedral angle) are acceptable in a refined ensemble. Specifically, I currently have an ensemble average of 4.8 distance restraint violations greater than 0.2 Angstroms, with no violations greater than 0.4 Angstroms. For dihedral angles, I have an ensemble average of 1.5 violations greater than 5 degrees, with the greatest violation having a value of 7.9 degrees. Do these values seem reasonable?



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