Comments (1)
Let me clarify where these points came from. These points represent 60 replicate simulations. The box volume represents the average box volume from an NPT run. The pressure represents the average pressure from the NVT simulation using the average box volume found previously. So this does not mean that a single NPT simulation will have similar distributions of box volumes for the two barostats. Rather it shows that the distribution of the average box size is similar for both barostats. This makes more sense to me, since we know that Berendsen does not give good fluctuations but it should still give a good average.
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Related Issues (20)
- Work plan (old) HOT 9
- Tasks
- Finite size effects HOT 14
- Simulation length HOT 3
- Code Issues HOT 65
- Bond constraints HOT 1
- Work plan HOT 2
- Validation of TraPPE, Octane
- Radial Distribution Functions
- Rerun GreenKubo_analyze HOT 14
- Manuscript
- RDFs HOT 3
- 2,2,4-trimethylhexane (the challenge compound) HOT 2
- Uncertainty in CH and C parameters HOT 4
- 1000 MPa viscosities HOT 1
- Uncertainty in Torsional Parameters HOT 7
- Simulation time HOT 7
- Output Frequency HOT 2
- Pressure-viscosity coefficient HOT 1
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