[gmx-users] methane in water

chris.neale at utoronto.ca chris.neale at utoronto.ca
Sun Jan 24 23:56:19 CET 2010

Dear Nisha:

I looked only at the rdf, and it seems entirely reasonable. 100 ns may  
be a long simulation, but you only have 1 methane and that's what  
leads to you having much less data than if you were for instance  
looking at water-water rdfs.

If you want it to look smoother, then use larger histogram bins.


-- original message --

     I am running rdf simulations, and I tried running simple methane
using OPLS-AA force-field for 100ns. I was hoping to get a smoother
curve for such a small molecule in 100ns. Could someone please look
over my mdp parameters and suggest if I am missing something.


Nisha Patel

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