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About XFF

XFF is an AMBER-compatible force field for drug-like molecules, achieving strong performance in reproducing QM energies and geometries as well as free energy perturbation (FEP) accuracy.

Registration is free and needs no email confirmation — you can start generating parameters immediately.

J. Chem. Theory Comput.

GENXFF user manual

Full introduction

Reference

XFF is an AMBER-compatible force field for drug-like molecules, achieving strong performance in reproducing QM energies and geometries as well as free energy perturbation (FEP) accuracy.

J. Chem. Theory Comput. 2024, 20 (2), 799–818

Documentation GENXFF user manual

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Generated parameters are provided for research reference only. Please validate them before production use.