Find energy minimum - Githubissues

SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

GNU General Public License v3.0

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Find energy minimum #159

Closed ngantzler closed 3 years ago

ngantzler commented 3 years ago

Created a function (with associated test) to find the minimum energy value and location of a probe molecule inside a crystal using a grid search optimization routine.

SimonEnsemble commented 3 years ago

add doc string to the grid search function
simplify/update doc string for the energy min function