Hi,
> I would like to know how to calculate the number of water molecules to be
> able to use SPLIT. In the example (
> http://archive.ambermd.org/202002/0194.html) they state that: Water box 12Å
> => Nw ~ 7000 molecules
a simple way is to write out the pdb file and then count the water
molecule entries via grep.
Regards,
Anselm
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Received on Wed Jul 15 2020 - 09:00:03 PDT
