For starters, you can use other software, such as Gromacs, NAMD, etc.

Hello

You can try Supervised Molecular Dynamics (SuMD)

(SuMD enables the investigation of ligand–receptor binding events independently from the starting position, chemical structure of the ligand (small molecules or peptides), and also from its receptor-binding affinity.)

Regards

• Enhanced Sampling: Metadynamics, REMD, aMD.
• AI/ML Integration: ML for trajectory analysis.
• QM/MM: Hybrid quantum-classical simulations.
• Free Energy Calculations: FEP, TI for binding affinity.
• Coarse-Grained MD: Martini force field for large systems.

All of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.