Hi all, I am trying to master the art of shear viscosity calculation using "g_energy -vis". Plotting the first column in visco.xvg over time, the nearly straight line is obtained. Is it OK? How can one get the viscosity value from these data? My simulation details for this task are: NVT, 298K, shifted LJ with a big Rcut, PME, the substance is an ionic liquid, simulation time is 2 ns with 1 fs timestep and every 10fs saving to ener.edr.
I suspect something is definitely wrong in my calculation of viscosity. I tried the same procedure with SPC water (NPT, 1ns, PME, shifted LJ) and got the complicated curve (in visco.xvg, first column) with an average value of 0.55 cP. This result seems to be quite more realistic as for me. Then what is the possible source of problem in my above setup? Thanks for any suggestions. Vitaly _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php