Erik Marklund wrote:
Hi users,
I have simulated a box of NVT-water, more specifically the flexible
urey-bradley-like TIPS-reparametrisation by Dang and Pettitt (1987).
What I notice is that the diffusion coefficient increases when I
calculate it from a longer snippet from my trajectory. If I use only
100 ps; starting at 100, 200 or 300 ps; the caculated coefficient is
lower than if I use 400 ps (100-500 ps). Is this a known issue,
inherent in the Einstein relation somehow?
This is more a sampling issue I would think. Make your simulations even
longer.
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