Respectable Experts
Thank you very much David. Yes the msd curve tries to improve if I run for
100ns. But my system is very small 1oxygen molecule in 255 molecules of water.
I want to calculate the self diffusion coefficient of oxygen . What I have
found that people do such simulations for mostly not more than 10 ns. I also
got to see your paper on dynamic property of water/alcohol mixture where you
have used time less than 10 ns. Which msd curve is to take ?
Another query : I want to simulate the system in a bit higher temperature 310 K
. What are the parameters I should change in the mdp file. I saw the previous
mails about it. Eric says that only time step should be small in order
to constrain the bonds. Are there any other things?
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