Hello,
I am using the solvateoct to add TIP3P water to my system. I have used the
following command to get a minimum distance of 10 Å between the edge of my
solute to the edge of the water box:
> solvateoct model TIP3PBOX 10.0
Unfortunately, there are parts that are closer than 10 Å away from the
edge of the water. Specifically, part of my solute is only 5 Å away from
the edge of the water. To be clear, I am defining the edge of the box as
the plane that the waters on one side of the box appears to make. Am I
misunderstanding what the 10 Å buffer region is representing? How can I
get solvateoct to make it that all the solute is at least 10 Å away from
the edge of the box?
Thanks.
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Received on Wed Apr 25 2018 - 16:00:03 PDT
