Hi GMX Users, I want to calculate the shear viscosity of an ionic liquid. Thus I applied the cos-acceleration in my box. However, I found that my calculated viscosity got by "g_energy" is significantly dependent on magnitude of the acceleration. I don't know why. Even if this is a none-Newton liquid,why viscosity cannot converge at such a slow acceleration My system consists of 216 ion pairs, and it has been equibrated under NPT for 5 ns. The box length is about 5 nm.
******* Magnitude of the acceleration(nm/ps2) Viscosity(cP) 0.01 6102 0.03 4452 0.06 3580 0.1 872 0.5 48.5 Experimental Value 85 ******* Here is my mdp file ************************************** title = XXXX YYYY cpp = /lib/cpp define = integrator = md dt = 0.001 nsteps = 1000000 nstxout = 50000 nstvout = 50000 nstlog = 50000 nstenergy = 100 nstxtcout = 5000 xtc-grps = XXXX YYYY nstlist = 10 ns-type = grid rlist = 1.5 coulombtype = PME rcoulomb = 1.5 rvdw = 1.5 tcoupl = Berendsen tc-grps = XXXX YYYY tau-t = 0.1 0.1 ref-t = 298 298 Pcoupl = NO ref-p = 1.0 gen-vel = yes gen-temp = 298 gen-seed = 173529 constraints = none cos-acceleration = 0.5 *************************************** Thank you advance for your help! Boning -- Boning Wu Graduate student Department of Chemistry and Chemical Biology Rutgers, the State University of New Jersey Piscataway, NJ, 08854 boning...@rutgers.edu -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists