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Coarse grained (CG) force fields (FF) are often limited to specific classes of molecules and ad-hoc parameterization tasks are generally required. A software package named AsParaGs was developed to assists the user in the parameterization duty of CG force field. Despite AsParaGs is currently designed for the ''minimalist'' one-bead models of proteins, its modular implementation allows the extension to multiple beads and nucleic acids.

Two different optimization methods are implemented, the Monte Carlo simulated annealing (MCSA) and the iterative Boltzmann inversion (IBI). While the MCSA allows an efficient exploration of the parameters space the IBI can be used for fine tuning the parameters. Particular care is devoted to the analysis and treatment of the correlations among the internal variables and force field terms.

Fig 1: All-atom to CG minimalist protein representation.

The AsParaGs package is available in the download page, together with an algorithm description and test-case simulations.