Running Computational Chemistry codes and analysing the results

pythoninchemistry / ch40208

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Closed arm61 closed 5 years ago

arm61 commented 5 years ago

Running Python wraps MD codes and doing some analysis on the result (this could be something as simple as pylj or as complex as LAMMPS).

Examples of analysis:

Writing a g(r) function for water at different temperatures
Running a MD or MC calculation and then hive minding uncertainties, or maybe something about rare-event sampling

arm61 commented 5 years ago

covered in #30