[gmx-users] g_energy_d average

Johnny Lu johnny.lu128 at gmail.com
Fri Sep 12 21:21:50 CEST 2014

I see. Thank you.

For the npt equilibration,
I was previously equilibrating at 300K, 1 bar, 2 ns of 1 fs timesteps, and
the pressure statistics was 1.03 bar, temperature 299.9 K, and everything
looked well.

Then, I run a second equilibration at 300K, 1 bar, 0.5 ns of 0.5 fs
timesteps, the pressure statistics was now 0.0989 K.

Does changing timesteps to a smaller one mess up equilibration?

I was looking at the "Canonical sampling through velocity rescaling" paper,
but can't quite find the disadvantages.

What are some possible disadvantages of the V-rescaling thermostat
(compared to the langevin thermostat or other thermostats)?

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