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MobleyLab / basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
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Defining 'NVT' and 'NVE' #122

Open mrshirts opened 4 years ago

mrshirts commented 4 years ago

On page 12, NVT and NVE ensembles are used without being defined. I don't actually see definitions anywhere in the paper.

mrshirts commented 4 years ago

Since it's for beginners, these definitions should probably be given.

justinGilmer commented 4 years ago

Great catch, I thought they were in a footnote somewhere, but i do not see any definitions either.

mrshirts commented 4 years ago

Was an undergrad I gave the paper to that caught it! He didn't know what they were. Debugging the code (for the brain).