[gmx-users] a problem about the residence
Mark.Abraham at anu.edu.au
Sat Apr 12 06:58:25 CEST 2008
zhuliang at tju.edu.cn wrote:
> Thank you for your reply, integrate the rdf can only provide the average hydration
> number, but I want to calcualte the dependence of hydration on the time, namely
> the number of water molecules within the some radii around the solute.
So partition your trajectory with -b and -e flags and observe the time
dependence that way.
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