[gmx-users] viscosity calculation using g_energy (3.3.3)
jesbman at rediffmail.com
Thu Mar 12 04:18:14 CET 2009
Dear GROMACS users,
As explained in the manual ( page 139, section 6.5/3.3.3) I would like to calculate viscosity of my system ( water) using g_energy. I opted (40 Mu-X ) from the g-energy selection. But the unit written on the Y axis of the corresponding xvg file is (kJ mol\S-1\N). I think GROMACS uses SI unit , which is Pa-Second in the case of viscosity. Then why is this discrepancy.? Or did I make any mistake?
------I give the command on the prompt:
g-energy -f ener.edr - o viscosity.xvg ;
then chose option 40 ( Mu-X).
My system consists of 500 TIP4P water molecules, ran for 3.5 nanoseconds at 150K, the ensemble is NPT. The version I am using is 3.3.3
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users