[gmx-users] restraining water

Erik Lindahl lindahl at stanford.edu
Mon Feb 10 18:34:24 CET 2003

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.




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