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Biomolecular simulation: Difference between revisions
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* [https://www.rosettacommons.org Rosetta] | * [https://www.rosettacommons.org Rosetta] | ||
=== Python Packages (Python Wheels) === | === Python Packages (Python Wheels) === <!--T:10--> | ||
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Our [[Available_Python_wheels|Wheelhouse]] contains a number of Python Wheels that can be installed within a [[Python#Creating_and_using_a_virtual_environment|virtual Python environment]] and are useful in the domain of Biomolecular Simulation. | Our [[Available_Python_wheels|Wheelhouse]] contains a number of Python Wheels that can be installed within a [[Python#Creating_and_using_a_virtual_environment|virtual Python environment]] and are useful in the domain of Biomolecular Simulation. | ||
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This list contains a selection of useful wheels, but is not to be considered complete: | This list contains a selection of useful wheels, but is not to be considered complete: | ||
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* [https://www.mdanalysis.org/ MDAnalysis] is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations in many popular formats. | * [https://www.mdanalysis.org/ MDAnalysis] is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations in many popular formats. | ||
* [http://mdtraj.org/ MDTraj] can also read, write and analyze MD trajectories with only a few lines of Python code with wide MD format support. | * [http://mdtraj.org/ MDTraj] can also read, write and analyze MD trajectories with only a few lines of Python code with wide MD format support. | ||
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* [http://www.pyretis.org/ PyRETIS] is a Python library for rare event molecular simulations with emphasis on methods based on transition interface sampling and replica exchange transition interface sampling. | * [http://www.pyretis.org/ PyRETIS] is a Python library for rare event molecular simulations with emphasis on methods based on transition interface sampling and replica exchange transition interface sampling. | ||
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Please check the [[Available_Python_wheels|list of available wheels]] and use the [[Python#Listing_available_wheels|avail_wheels command]] on our clusters | Please check the [[Available_Python_wheels|list of available wheels]] and use the [[Python#Listing_available_wheels|avail_wheels command]] on our clusters | ||
to see what is installed. | to see what is installed. | ||
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If you require additional Python packages or newer versions, please [[Technical_support|contact Support]]. | If you require additional Python packages or newer versions, please [[Technical_support|contact Support]]. | ||