On Tue, Jul 18, 2023, Zafar,Muhammad Saqlain via AMBER wrote:
>
>I have been new to AMBER. i start simulating water model TIP4P-EW to
>calculate the Temperature maximum Density (TMD) .
>While running NPT for 10ns with 512 water molecule i got the density out
>file (eq.out) with higher density than that of previous work already done
>
>previous work TMD 0.998
>My simulation result TMD 1.0656
What is the difference between the "previous work" and the
current simulation? Are the temperatures for the two simulations reported
above the same?
I think we would need to see details of your simulation to provide any help
here. Your RMS density fluctuation (0.11 g/cc) seems high, but I
don't have any directly comparable simulations to compare to.
....dac
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Received on Tue Jul 18 2023 - 10:30:02 PDT
