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Do parm@frosst energy comparison to validate SMIRFF implementation #37

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davidlmobley opened this issue Jul 2, 2016 · 2 comments
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Do parm@frosst energy comparison to validate SMIRFF implementation #37

davidlmobley opened this issue Jul 2, 2016 · 2 comments
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We need to process the parm@frosst molecules beginning from both AMBER (.prmtop and .crd) files and SMIRFF .xml format with OEMol objects to ensure that we get the same energies (within reasonable tolerance) for the same system implemented both ways, as validation for the .xml files implemented in #24 .

Ultimately some sort of check along these lines should also be implemented in the tests.

I am working on this.
@davidlmobley davidlmobley self-assigned this Jul 2, 2016
@davidlmobley davidlmobley mentioned this issue Jul 2, 2016
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Partly resolved by #38 , but more testing remains to be done once #41 is resolved.

@davidlmobley davidlmobley mentioned this issue Jul 5, 2016
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Closed by #60 .

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