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Simulações do projeto de iniciação científica em simulações termodinâmicas em estruturas nanomoleculares
Currently the strain configuration files cannot be updated after they are created using the replication script. If the simulation runs and later we need to correct the strain.in files to create a simulation with the same parameters and different environments we would have to create a new simulation that would change the parameters (velocities). First create the test and update it upon every new functionality
Currently, this codebase is not functional for general use as it relies on manually inputted, poorly documented specific data. To convert it into a package, it needs to be modularized and exportable, with all current manual entries handled as parameters.
Current test layout have a read function that gets data from a test data file. Reorganize the tests so that the read tests reads from a already working write test. Then add these data files to .gitignore.
Highlight in the document which simulations have the smallest standard deviation and which have the most steps
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