Dear Amber users,
I am completely confused by which units are used to report the diffusion
coefficient results.
#Set WAT_O[D] WAT_O[Slope] WAT_O[Intercept] WAT_O[Corr]
WAT_O[Label]
1 5.7387 3.4432 -1806.9110 0.9999
WAT_O_AvgDr
2 8.7133 1.7427 -1379.2619 0.9999
WAT_O_AvgDx
3 8.4717 1.6943 -656.5336 0.9998
WAT_O_AvgDy
4 0.0311 0.0062 228.8845 0.9952
WAT_O_AvgDz
Here the second column is diffusion coefficient. Is it in Å2 ps–1
or already converted to cm2 s–1
The mean square displacement is surely calculated in Å2 ps–1
But then it writes "To convert from units of Å 2 /ps to 1x10 -5 cm 2 /s,
the slope is multiplied by 10.0/(2n)". So which is it?
Please help.
--
Best wishes
Chetna
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Received on Wed Mar 11 2020 - 11:30:02 PDT
