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Make mol* parameters in topoaa also expandable #303

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joaomcteixeira opened this issue Feb 1, 2022 · 1 comment · Fixed by #350
Closed

Make mol* parameters in topoaa also expandable #303

joaomcteixeira opened this issue Feb 1, 2022 · 1 comment · Fixed by #350
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enhancement Enhancing an existing feature of adding a new one m|topoaa topoaa module
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Expandable parameters

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The default.yaml for topoaa should have only mol1 but the user should be able to input also any mol*. All parameters in mol* are the same except the prot_segid which cycles from A-Z for each mol.
@joaomcteixeira joaomcteixeira added enhancement Enhancing an existing feature of adding a new one m|topoaa topoaa module labels Feb 1, 2022
@joaomcteixeira joaomcteixeira self-assigned this Feb 1, 2022
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Consider also the following: #318 (comment)

@joaomcteixeira joaomcteixeira linked a pull request Mar 2, 2022 that will close this issue
make topoaa.molX and mol_ parameter expandable #350
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@joaomcteixeira joaomcteixeira added this to In progress in Expandable parameters Mar 4, 2022
Expandable parameters automation moved this from In progress to Done Mar 4, 2022
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enhancement Enhancing an existing feature of adding a new one m|topoaa topoaa module
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Expandable parameters
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make topoaa.molX and mol_ parameter expandable haddocking/haddock3
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