Dear All,
Recently, I just start to use Ptraj to get some data, so I have some questions to use it.
Now I want to count the water in the hydropobic core in the center of the molecule. From the maunal of "watershell" command, I found I need to define the solute mask first, then it can work. Is there any way to calculate the water in the core of the molecule without solute mask?
Thank you very much for your any suggestion
Bests,
Esther B.
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Received on Sun Dec 03 2006 - 06:07:38 PST
