[gmx-users] Solvating a non-orthogonal box
anur.bhat at gmail.com
Mon May 14 21:21:47 CEST 2018
I have a box whose vectors are given by:
(7.97262 0.00000 0.00000), (-0.96054 2.33646 0.00000),
(15.00000 0.00000 0.00000). I would like to fill this box with
water. When I use gmx solvate to fill this box, it seems to be introducing
a rectangular shaped box of water, rather than a box of the desired shape.
Therefore, water does not fill the entirety of the box. Is there a way to
fill a non-orthogonal shaped box with the solvate command?
Thanks in advance,
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