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Added customizable local forcefields and LigParGen interface. #35

Merged
merged 6 commits into from
Jun 29, 2024
Merged

Added customizable local forcefields and LigParGen interface. #35

merged 6 commits into from
Jun 29, 2024

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paulsaxe
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  • Added the machinery to handle local forcefield files in either ~/.seamm.d/data/Forcefields (personal) or ~/SEAMM/data/Forcefields (site).
  • Added 'ligpargen' command to access custom parameters from the LigParGen service at Yale University, ading them to the 'ligpargen.frc' personal forcefield, which is automatically included in 'oplsaa.frc' if it exists.

@paulsaxe
Added customizable local forcefields and LigParGen interface.
bca0725 
  * Added the machinery to handle local forcefield files in either
    ~/.seamm.d/data/Forcefields (personal) or ~/SEAMM/data/Forcefields (site).
  * Added 'ligpargen' command to access custom parameters from the LigParGen service
    at Yale University, ading them to the 'ligpargen.frc' personal forcefield, which
    is automatically included in 'oplsaa.frc' if it exists.
@paulsaxe paulsaxe added the enhancement New feature or request label Jun 28, 2024
@paulsaxe paulsaxe requested a review from seamm June 28, 2024 19:52
seamm
seamm approved these changes Jun 28, 2024
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LGTM

@seamm seamm merged commit d1598eb into main Jun 29, 2024
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@seamm seamm seamm approved these changes

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@paulsaxe @seamm