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Simulations can crash (give NaN errors) if the protein has not been equilibrated first. Maybe we could add a warning or note in the documentation that proteins may need to be equilibrated (short minimization and MD simulation) before setting up the free energy calculations
The text was updated successfully, but these errors were encountered:
Simulations can crash (give NaN errors) if the protein has not been equilibrated first. Maybe we could add a warning or note in the documentation that proteins may need to be equilibrated (short minimization and MD simulation) before setting up the free energy calculations
The text was updated successfully, but these errors were encountered: