[gmx-users] Simulation length for measurement of viscosity in NEMD

Debraj Das devrajdas1111 at gmail.com
Wed Apr 26 16:03:16 CEST 2017

Dear Gromacs Users,

I have a system of 500 numbers of molecules. The system is equilibrated for
10ns in NPT followed by 2ns production run in NVT. Then NEMD run for 1ns is
carried out to compute the shear viscosity with Non-equilibrium method
(i.e. g_energy with option 37). The simulated results are in good agreement
with experimental data.

Now I have a question....
Is 1 ns simulation length sufficient for the NEMD run ? if not then up to
what extent it should be ? I mean is there any condition to run for higher
simulation length (more than 1 ns).

Devraj Das

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