Dear all, I saw in the different simulation that the number of restart point affect on the D! What is the rule of restart point on the diffusion constant calculation? **"The diffusion constant is calculated by least squares fitting a straight line"**
Then all the "msd" doesn't rule in fitting and D? If yes, how do I select least squares? **"note that t is time from the reference positions, not simulation time" ** What is reference position? Are the reference point and restart point is the same? How can I fit on references position instead simulation time? Thanks in advance, Pari -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
