[gmx-users] Re: Water models and diffusion coefficient

[learnmd]

For a simulation that is 300 ns long (after NVT and NPT equilibration steps
of 1 ns each), I am saving output every 2 ps. The time step is 2 fs. 

nstxout         = 1000          ; save coordinates every 2 ps
nstvout         = 1000          ; save velocities every 2 ps
nstxtcout       = 1000          ; xtc compressed trajectory output every 2
ps
nstenergy       = 1000          ; save energies every 2 ps
nstlog          = 1000          ; update log file every 2 ps

Is that saving data too rarely? 

Thanks,




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