[gmx-users] Solvating a non-orthogonal box

Anuradha Bhat 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,

More information about the gromacs.org_gmx-users mailing list