Hi,
 
Every time I use g_msd to calculate the MSD for one group, this program
always output the diffusion constant like
 
# D[       SOL] = 0.4996 (+/- 0.0366) (1e-5 cm^2/s)
 
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?  Although I got the exactly same D value
using LSQ, I failed to reproduce this deviation value. I know maybe it
is very simple, but I have spent considerable time without success. Can
anyone explain how to calculate it from the angle of mathematics so that
I can easily reproduce the deviation of D?
 
Thanks in advance,
 
Zhongqiao Hu
 
National University of Singapore
_______________________________________________
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

Reply via email to