> Viscosity in g_energy is computed from the pressure tensor which is > stored in the energy file. Unfortunately is seems like the acflen is > ignored in this case. Please submit a bugzilla. > > On the other hand you need all the data you can get for this quantity, > because it converges extremely slowly. >
Dear Prof. van der Spoel, Could you please give me a hint in what units the viscosity value is output? Looking at the output of g_energy, the pressure is in [bar] and the time is in [ps]. So for the viscosity units: 10e+5Pa*10-12s=10e-7Pa*s=10e-4mPa*s. Testing SPC water with quite a big system (~6000 mols) and for a long time (~1 ns) g_energy -vis g_analyze -f enecorr.xvg -integrate I get 176.8 (integral value). As follows from the above calculations this number should be divided by 10000 to get the value in [mPa*s], so it is 0.01768 from the calculation. However, the experimental one is 1.05e-3Pa*s... Please give me a hint where I am wrong here. Thanks, Vitaly _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
