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Energy Minimization - English

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Outline:

About unfavorable interactions after the addition of solvent and ions View the solvated system in VMD Set up energy minimization mdrun command Verbose option to view the process Parameters for energy minimization About .edr file and energy command Write the potential to an xvg file Open the xvg file in Grace/Qtgrace View the smooth decay in potential energy after energy minimization

Width:	860	Height:	638
Duration:	00:13:00	Size:	9.6 MB

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Pre-requisite

Solvate and Grompp Commands

Assignment

Code files

em-files/
em-files/em.edr
em-files/em.gro
em-files/em.log
em-files/em.trr

Script

Slides

em1.pdf
em1.tex
st-logo-new.png

Additional reading material

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