[gmx-users] water in bulk

[Mark Abraham]

Hi,

No, but you can use e.g. gmx select to describe a geometric criterion that
you regard as equivalent to "dissolve into bulk." If it finds atoms that
satisfy, then that's your answer.

Mark

On Wed, Jun 17, 2015 at 2:44 PM Jennifer Vo <quyviolet at gmail.com> wrote:

> Dear All,
> Does Gromacs have a tool to calculate how many water molecules dissolve
> into the bulk of an organic solvent (let's say, 5 Angstrom from protein
> surface in the box)?
> Many thanks in advance.
> Regards,
> Jennifer
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