Grouping Dialog Box
fep plus groups, pka corrections, tautomer corrections, population corrections, group dg
Set or view the pKa value or populations of the structures in a compound group for FEP+ simulations.
To open this dialog box: in the FEP+ Panel — Groups Tab or the Groups tab of the FEP+ Panel — Map Tab, hover over a row in the groups table and click the edit (pencil) icon, or double-click the row.
- Features
- Additional Resources
Grouping Dialog Box Features
- Solvent pKa option
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Set the pKa value for the compound, There must be only two protomers in the group (protontated state and deprotonated state), but there can be multiple conformations of each.
- Population option
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Specify the relative populations of each protomer or tautomer in the Solvent population column of the structures table. The populations must sum to 1.
- Structures table
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Table showing the 2D structure, title, number of conformers, charge, solvent population, and complex population for each structure in the group.
- Clear link
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Clear the pKa and population data.