I know that g_msd calculates the D using the least square (LSQ) method.
But I dont know how to calculate the deviation of D. In this case, how
does g_msd get +/- 0.0366?
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.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
