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Equilibration

StemSkills Lab > Equilibration

How Long Should You Run an MD Simulation? (And How to Know It Has Equilibrated)

19

Jul

Pick a defensible MD simulation length and prove equilibration from RMSD, energy, temperature and pressure plateaus. Read the decision guide.

Posted in: Molecular Modeling ,

Tags: Computational Biology , Convergence , Equilibration , GROMACS , Molecular Dynamics ,

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STEM Skills Lab is a team of scientific experts from diverse backgrounds who have more than a decade of experience in Sequence Bioinformatics, Structural Bioinformatics, Drug Discovery and Designing, Multiscale Modeling of Bio (Chemical) processes, and Modeling of High energy Materials using advanced computational techniques.