[gmx-users] rdf

nishap.patel at utoronto.ca nishap.patel at utoronto.ca
Sun Jan 31 06:45:10 CET 2010


   I am doing rdf's of simple molecules. I ran my simulation of water  
and methane for 100ns to get a smoother curve for the rdf. I am trying  
to determine the volume, and after a certain cut-off I would assume my  
values to be constant (i.e. volume), but the values fluctuate alot  
(i.e. decreasing). If I am using 'switch', from say 0.8-0.9, shouldn't  
the values smooth off after 0.9nm? and stay constant after that? Any  
insights would be helpful.


Nisha P

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