[gmx-users] NPT Equilibrium?

[Johnny Lu]

Hi.

The system is a ~ 165 amino acid protein with a 7 amino acid substrate, in
an about 9000 water rhombic dodecahedron water box.

I used thermostat for the whole system.

1. minimization to force < 100.
2. NVT with position restrain on protein 0.3 ns
3. NPT with position restrain on protein
4. 30 ns NPT without position restraint.
        Average Total Energy: -310151
        Total-Drift: -98.7985
5. 0.06 ns NPT
        Average Total Energy: -310371
        Total-Drift: 618.659
6. 59 ns NPT
        Average Total Energy: -310207
        Total-Drift: 24.0559
7. 59.1 ns NPT
        Average Total Energy: -310204
        Total-Drift: 25.1117
8. 30 ns NPT
        Average Total Energy: -310204
        Total-Drift: -31.0966

9. 30 ns NPT
        Average Total Energy: -310210
        Total-Drift: -29.4525
        Average Pressure: 1.16985
        Total-Drift: -0.0824936

Is this at equilibrium yet? The barostat set to 1 bar.