[gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Oct 15 16:58:37 CEST 2010

> If I redo this, selecting only a single acceptor atom and 64 donor
> atoms, with a large cutoff distance of 3 nm, v4.0.7 gives me 44

should have read 4 nm above. the point is that there really are 44  
contacts, but v4.5.1 reports only 1.

> contacts in one frame while v4.5.1 gives me only 1 contact. g_dist
> confirms that there are 44 contacts within 4 nm (using both versions of
> g_dist).

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