[gmx-users] g_msd ?

[Chih-Ying Lin]

Hi

# g_msd_mpi is part of G R O M A C S:
#
# Giant Rising Ordinary Mutants for A Clerical Setup
#
@    title "Diffusion Coefficients / Molecule"
@    xaxis  label "Molecule"
@    yaxis  label "D"
@TYPE xy
         0    0.907803
         1      3.5355
         2     4.34231
         3     3.83589


xaxis = Molecule # from .top file
yaxis = diffusion coefficient

1. what does the first row represent ? ( Molecule # = 0   ??? )
2. what is the unit for the diffusion coefficient ??
3. why are the diffusion coefficients quite different for the same type of
molecules ( water ) ??


Thank you
Lin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090918/4f926028/attachment.html>