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Include support for charge changing transformations #19

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ijpulidos opened this issue Dec 5, 2023 · 0 comments
Open

Include support for charge changing transformations #19

ijpulidos opened this issue Dec 5, 2023 · 0 comments
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@ijpulidos
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enhancement New feature or request
Milestone
0.1.0 release

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@ijpulidos
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We should include support for charge changing transformations, namely by implementing an algorithm that handles the charge difference by transforming a water molecule in the solvent far enough from the solute. This has already been implemented in the repex protocol in openfe
@ijpulidos ijpulidos added the enhancement New feature or request label Dec 5, 2023
@ijpulidos ijpulidos added this to the 0.0.1 release milestone Dec 5, 2023
@ijpulidos ijpulidos self-assigned this Dec 5, 2023
@ijpulidos ijpulidos mentioned this issue Dec 7, 2023
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@ijpulidos ijpulidos

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enhancement New feature or request
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Perses-OpenFE roadmap
Status: Spring - Todo
Milestone
0.1.0 release
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@ijpulidos