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Test dataset and benchmarks #5

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rraadd88 opened this issue Dec 26, 2016 · 0 comments
Open

Test dataset and benchmarks #5

rraadd88 opened this issue Dec 26, 2016 · 0 comments

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@rraadd88
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rraadd88 commented Dec 26, 2016 •
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Hi,
I understand pmx would be under constant development but still it would be helpful for the users if a test dataset eg. tripeptide or trp cage is included in the package with intermediate analysis files.
In addition benchmarks of output free energy parameters would be helpful for users to validate their runs.
Thanks.
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