[gmx-users] RE: How does g_msd calculate the deviation of diffusion

[Hu Zhongqiao]

Thanks a lot. Yes, now I can reproduced this error value according to
this instruction. But I think it is better if g_msd can give standard
deviation using the standard procedure of LSQ, which is used by the MS
Excel function LINEST.

Zhongqiao

 

> This snippet can be found by g_msd -h or on the online documentation:

> An error estimate given, which is the difference of the diffusion
coefficients obtained from fits over the two halfs of the fit interval.