| Appendix B. Notes on Nanospace Simulation | ||
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| Appendix B. Notes on Nanospace Simulation | ||
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Table of Contents
where
| λ | is the temperature scaling factor |
| Δt | is the timestep (time between iterations) |
| τT | is a time constant |
| T0 | is the environment (bath) temperature |
| T(t-1/2Δt) | is the temperature a half a timestep ago |
The thermostat acts to realize coupling to an external bath with constant temperature, thereby maintaining a controllable temperature (the
environmentTemperature variable in the simulation specification.)
[16] Berendsen, H. J. C., J. P. M. Postma, W. F. van Gunstern, A. DiNola, and J. R. Haak (1984), J. Chem. Phys. 81 (8).
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| 6. Version 1.0.0 (3/31/04) |  | Appendix C. Simulation Specifications Schema |