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Temperature and Pressure Equilibration - English

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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

Width:	860	Height:	638
Duration:	00:13:22	Size:	8.5 MB

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Pre-requisite

Energy Minimization

Assignment

Code files

input-files-nvt-npt/
input-files-nvt-npt/npt.mdp
input-files-nvt-npt/nvt.mdp
input-files-nvt-npt/npt-files/
input-files-nvt-npt/npt-files/npt.cpt
input-files-nvt-npt/npt-files/npt.edr
input-files-nvt-npt/npt-files/npt.gro
input-files-nvt-npt/npt-files/npt.log
input-files-nvt-npt/npt-files/npt.trr
input-files-nvt-npt/nvt-files/
input-files-nvt-npt/nvt-files/nvt.cpt
input-files-nvt-npt/nvt-files/nvt.edr
input-files-nvt-npt/nvt-files/nvt.gro
input-files-nvt-npt/nvt-files/nvt.log
input-files-nvt-npt/nvt-files/nvt.trr
input-files-nvt-npt/previous-step-files/
input-files-nvt-npt/previous-step-files/topol.top
input-files-nvt-npt/previous-step-files/em.gro

Script

Slides

equilibration.pdf
equilibration.tex
st-logo-new.png

Additional reading material

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