[gmx-users] insert-molecules results in molecules sticking out of box, could "solvate" face an issue?

Anuradha Bhat anur.bhat at gmail.com
Mon May 14 00:22:04 CEST 2018


I inserted 20 copies of a solute molecule into a box. Some of the molecules
are partly sticking out of the box. I would like to solvate this box.
However, I read that one of the known issues with gmx solvate is that
must be whole in the initial configurations." So, is it okay if the solute
molecules are sticking out of the box when using gmx solvate?

Thanks in advance,

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