Hi, Dan
Does it mean we have to have all the solute inside the box when we
calculate HB between solute and solvent? If part of the solute is out of
the primary box, does it mean we won't get the accurate HB between solute
and water?
The problem is that my system is NPT ensemble, the solute won't
be necessarily inside the primary box through simulation. Then how should I
calculate the HB between solute and water?
Thanks!
Binwu
--
Binwu Zhao
Dept of Chemical and Biomolecular Engineerig
NCSU
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Received on Tue Apr 16 2013 - 11:00:03 PDT
