Molecular Modeling and Simulations

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SUMMARY

The discussion centers on the interest in molecular modeling and simulations within the context of renewable energy materials. The participant, a junior in chemical engineering, expresses a preference for research and planning over laboratory work and seeks guidance on common software tools for molecular modeling. Recommendations include exploring discrete element methods (DEM) as a foundational concept in molecular modeling. The conversation emphasizes the importance of understanding software applications and methodologies in this field.

PREREQUISITES
  • Basic understanding of chemical engineering principles
  • Familiarity with molecular modeling concepts
  • Experience with CAD software, specifically AutoCAD
  • Knowledge of discrete element methods (DEM)
NEXT STEPS
  • Research common molecular modeling software such as GROMACS and LAMMPS
  • Explore tutorials on discrete element methods (DEM) for practical applications
  • Learn about molecular dynamics simulations and their relevance in renewable energy
  • Investigate resources on computational chemistry techniques and software
USEFUL FOR

Students in chemical engineering, researchers in renewable energy materials, and professionals interested in molecular modeling and simulations.

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Hi all,

I am currently a junior in chemical engineering and want to go to graduate school for it. I am extremely interested in the materials side of renewable energy. To make a long story short, I don't enjoy being in the lab much but really do enjoy thinking about it, researching, and planning out experiments. I'm thinking I might enjoy modeling (I've done a few projects in autocad and enjoyed them). What programs are common for molecular modeling and simulations? I have no idea where to start, so if you also know of any tutorials or explanations (even wiki) that would help, please do share.

Thanks.
 
Physics news on Phys.org
you start by googling: molecular modeling software
 
Look into discrete element methods (DEM). That should give you an idea of how molecular modeling can be done.
 

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