[gmx-users] Hydrogen bonding

[Andrew Horsfield]

I guess I am not supposed to answer my own question in general, but in 
case anyone is following this ...

> I apologise for my ignorance! The average B factor for the non-hydrogen
> atoms is 0.181nm^2. How do I convert this into an error?

According to 

 http://www.usm.maine.edu/~rhodes/SPVTut/text/STut09aTN.html

when all distances are in Angstroms

 uncertainty in position = \sqrt(B / 80)

Cheers,

Andrew