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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