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Outline:About temperature and pressure of the system Need for equilibration before the start of the MD simulation nvt.mdp and npt.mdp files Commands for NVT or temperature equilibration energy command to save temperature fluctuation View the temperature fluctuation in Grace Commands for NPT or pressure equilibration Output files for NPT Difference between pressure and density fluctuation View the pressure fluctuation in Grace
About temperature and pressure of the system Need for equilibration before the start of the MD simulation nvt.mdp and npt.mdp files Commands for NVT or temperature equilibration energy command to save temperature fluctuation View the temperature fluctuation in Grace Commands for NPT or pressure equilibration Output files for NPT Difference between pressure and density fluctuation View the pressure fluctuation in Grace
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