> When I did calculation of H-Bond occupancy for my system got %occupancy more
> than 100
>
> 2128 :88.OE1 | solvent acceptor | 111.22 2.764 ( 0.12) 21.10 (11.78) 9.9 (
> 7.2) 66 |*........................ .-x...........xx . . .|
>
> How this will be more than 100 if I consider whole run 100?
This suggests that more than one water can interact with :88.OE1. > 100 %
occupancy is likely only possible with "solvent acceptor" or "solvent
donor" -- the max # of solvent interactions is specified by
solventneighbor and defaults to 6.
--tec3
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Received on Tue May 03 2011 - 11:30:04 PDT
