Molecular Simulation Research Ideas Needed

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Suggestions for molecular simulation research topics include exploring quantum chemistry codes like ABINIT, which can calculate electronic structures and equilibrium bond lengths of molecules. Other potential areas of focus could involve the application of molecular dynamics simulations in drug design or materials science. Researchers are encouraged to consider the implications of their findings on real-world applications. Engaging with current literature and existing software tools can provide valuable insights. Overall, a well-defined topic in molecular simulation can lead to impactful research outcomes.
raintrek
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Hey all, I'm looking for some suggestions on topics concerning Molecular Simulation which I can research. I've been tasked with giving a talk and writing a report on one specific topic of this field but I'm unsure what to specialise in. Any and all advise and suggestions would be appreciated!
 
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you could give a report on quantum chemistry codes for calculating the electronic structure of molecules. E.g., ABINIT, with which you can calculate stuff like the equilibrium bond lengths in molecules. see:

http://www.abinit.org/
 

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