[gmx-users] Calculating number of water molecules involves between dimer protein.

Mark Abraham Mark.Abraham at anu.edu.au
Thu Sep 6 08:01:26 CEST 2012

On 6/09/2012 3:56 PM, Rajiv Gandhi wrote:
> I want to calculate the time dependence of the average number
> of interfacial water molecules in dimer protein ( example hemoglobin),
> In experimental results proposed that the water molecules get
> increase/decrease on time scale manner. Is't possible to show up this
> process in MD simulation studies.

Sure. You just need to come up with a geometric definition for 
interfacial and see what happens over a trajectory.


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