[gmx-users] restraining water

[Erik Lindahl]

Shrivastava, Indira (NIH/NCI) wrote:

> Dear Gromacs users,
>
> I am planning to do a simulation of a protein embedded in a bilayer. During
>the simulation,  I would like to restrain the water molecules at the
>bilayer-water interface.
> Does anyone have any idea on how to go about doing this?? 
>
You can either freeze it completely (check the "freezegroup" topic in 
the manual) or
just restrain the position by defining a position restraint section in 
the water itp file.

Cheers,

Erik

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