Hello all,
I was reading a paper on steered molecular dynamic (SMD). Then I realized the authors had to convert the system from all-atom to the coarse-grained configuration by using MARTINI force field because of the large fluctuations in pressure due to insufficient sampling in atomistic simulations.
My question is how we can fix it? Is the simulation box not large enough?
How can we use all-atom simulation at all if pressure fluctuation is large? (Because I've read papers similar to this one using NPT ensemble and of course all-atom MD)
Thank you so much.
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