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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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Aug 13, 2013
30 KB
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Source code
Run files

Nov 03, 2012
68 MB
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Data/images/video
Sample input for checkensemble examples

Nov 03, 2012
295 KB
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Data/images/video
Example output from running the examples.

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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