[gmx-users] crystal water

[Joanne Hanna]

Hi 

If i am wanting to include a single water molecule, thought to make a hydrogen bond between my enzyme and the substrate, into my simulation, before i solvate the system, how do i do this? also is it advisable to keep this water molecule fixed throughout the simulation?

Many thanks for any advice.

Jo

Joanne Hanna
Department of Chemistry
University of Warwick
Coventry
CV4 7AL

J.F.Hanna at warwick.ac.uk