Examples

The following examples are available in the peleffy repository:

Summary

• molecular_representations: it shows and compares the different methods that can be used to represent molecules in peleffy.

• OFF_parameterization: it shows how to use peleffy to assign parameters with the Open Force Field Toolkit.

• OPLS_parameterization: it shows how to use peleffy to combine parameters from Schrodinger’s OPLS2005 force field with the ones from the Open Force Field Toolkit.

• rotamers: it shows how to use peleffy to generate rotamer libraries in different scenarios.