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Allow user to specify one or more forcefield (ffxml) files during implicit and explicit solvent steps #40

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jchodera opened this issue Aug 14, 2015 · 0 comments
Open

Allow user to specify one or more forcefield (ffxml) files during implicit and explicit solvent steps #40

jchodera opened this issue Aug 14, 2015 · 0 comments

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@jchodera
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@rafwiewiora needs to be able to specify multiple ffxml files (protein forcefield + zinc ion specification) during his implicit and explicit simulation / packaging steps.

  • The current API only allows a single ffxml filename to be specified
  • Not sure if API or YAML exposes ability to specify one or more ffxml files.
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@jchodera