Ensemble Validation Tools
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This download includes three components: ce_runfiles.tgz: the actual code, including example syntax ce_exampleinput.tgz: input data for example ce_exampleoutput.tgz: output for the examples
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checkensemble
Version 0.9
0.9
Nov 03, 2012

First download version of checkensembleNotes  View License

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PLEASE CITE THESE PAPERS

Shirts, M. R., Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles, J. Chem. Theory Comput., 2013, 9 (2), pp 909-926 (2013) View


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Last updated
Aug 13, 2014
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Michael Shirts

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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