Force Field X is an open source polyglot software for molecular biophysics that targets open research questions in the areas of:

• Understanding the effect of missense variants on protein structure, thermodynamics and molecular phenotype.
• Prediction of the structure, thermodynamic stability and solubility of organic polymer crystals.
• Designing biomolecules in both soluble and crystalline environments.

The graphical user interface (GUI) screenshot to the right shows "Compound 23", which was the 23rd molecule predicted as part of the CCDC crystal structure prediction series.

Performance

• For large systems such as the protein DHRF in water, FFX can offload simulations to a GPU using OpenMM. Using the polarizable AMOEBA force field with PME electrostatics, DHRF in water executes at ~20-40 nsec per day depending on GPU.
• For organic crystals with small unit cells and/or space group symmetry (e.g., Compound 23), FFX utilizes a highly specialized CPU code path that achieves ~300 to 400 nsec per day of aggregate sampling on a recent Intel processor.

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Applications