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Dears Justin and Vitaly<div><br></div><div><br></div><div>I make a mistake in my firts e-mail</div><div><br></div><div><br></div><div>the option is not -mv is -mol as Justin mentioned<br><br></div><div>So the second step was:</div><div><br></div><div><br></div><div><span class="Apple-style-span" style="font-size: 13.3333px; ">Obtaining the msd of the solute, removing the center of mass of the<br style="text-indent: 0in !important; ">system<br style="text-indent: 0in !important; "><br></span></div><div><span class="Apple-style-span" style="font-size: 13.3333px; ">Firts way:<br style="text-indent: 0in !important; ">2a) g_msd -f traj_nojump.xtc -s topol.tpr -n index.ndx -o msd_solute.xvg -rmcomm<br style="text-indent: 0in !important; ">I choose SOLUTE</span></div><div><span class="Apple-style-span" style="font-size: 13.3333px; "><br style="text-indent: 0in !important; ">Second way</span></div><div><span class="Apple-style-span" style="font-size: 13.3333px; "><br style="text-indent: 0in !important; "> 2b) g_msd -f traj_nojump.xtc -s topol.tpr -n index.ndx -rmcomm -o msd_solute.xvg -rmcomm -mol<br style="text-indent: 0in !important; "> I choose SOLUTE<br style="text-indent: 0in !important; "><br style="text-indent: 0in !important; "> In the two cases the solute was choose , the differences in the solute Cont. Diffusion is in one order of magnitude.</span></div><div><span class="Apple-style-span" style="font-size: 13.3333px; "><br style="text-indent: 0in !important; "> What is the correct step for calculate the Dif. const , 2a or 2b?</span><br><br>Regars</div><div><br></div><div><br></div><div>Ricardo</div> <br /><hr />Courez la chance de voir la photo de votre coin de pays sur Bing.ca <a href='http://go.microsoft.com/?linkid=9734389' target='_new'>Soumettez une photo maintenant! </a></body>
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