Hi all developers,<br><br>I have posted this problem on the gmx-user list. David gave me some suggestions, but the problem has not been solved completely.<br><br>I simulated an ionic liquid [mmimCl], 981 molecules for 1.5 ns, every 5 time steps saved. In the .mdp file, I used PME:{ coulombtype = pme; epsilon-r = 1}, the simulation temperatuer is 425K.
<br><br>Then I used "g_dipoles -temp 425 -f -s -enx" to calculate the the dielectric constant, the result is: Epsilon = 826.496. I checked the epsilon.xvg, in which the result is converged to some extent with some fluctuations at the end. I think the result is too big. Even though I have no exerimental data for [mmimCl] at hand, I have some reported data of some other ionic liquids, 10-20.
<br><br>Is there anyone who can give some suggestions? Great thx!<br clear="all"><br>-- <br>Sincerely yours,<br>**********************************************<br>Baofu Qiao, PhD<br>Frankfurt Institute for Advanced Studies
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