[gmx-users] memory problems with g_hbond

[Anton Feenstra]

Attilio Vargiu wrote:

> Many thanks for the suggestion!!!

You could also use trjorder to sort the water molecules on their 
distance to the solute. Then, you can take the first half (or so) water 
molecules, which will be in a 'shell' around the solute. That should be 
enough for analysis of h-bonding. (but, you may loose the time 
correlation of h-bonding, since the sorting will differ for each frame).

-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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