[gmx-users] Hydrogen bonding

Andrew Horsfield horsfield at fecit.co.uk
Wed Jan 30 11:57:16 CET 2002

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