[gmx-users] Re: Water models and diffusion coefficient
joinforfun8909 at gmail.com
Sat Feb 9 19:26:53 CET 2013
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
nstenergy = 1000 ; save energies every 2 ps
nstlog = 1000 ; update log file every 2 ps
Is that saving data too rarely?
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