<br>Hi <br><br># g_msd_mpi is part of G R O M A C S:<br>#<br># Giant Rising Ordinary Mutants for A Clerical Setup<br>#<br>@ title "Diffusion Coefficients / Molecule"<br>@ xaxis label "Molecule"<br>
@ yaxis label "D"<br>@TYPE xy<br> 0 0.907803<br> 1 3.5355<br> 2 4.34231<br> 3 3.83589<br><br><br>xaxis = Molecule # from .top file<br>yaxis = diffusion coefficient<br>
<br>1. what does the first row represent ? ( Molecule # = 0 ??? )<br>2. what is the unit for the diffusion coefficient ??<br>3. why are the diffusion coefficients quite different for the same type of molecules ( water ) ??<br>
<br><br>Thank you<br>Lin<br><br><br><br><br>