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

[Erik Marklund]

  chris.neale at utoronto.ca skrev 2010-10-15 16.58:
>> 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).
>
>
I recall streamlining some pbc-related things. Perhaps I need to revisit 
that part of the code.

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Erik Marklund, PhD student
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