Test System Repository
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One of the biggest problems in careful comparisons and validations of methods is the difficulty of trying to agree on a single number for the free energy. If one is not sure of the value of the free energy, fine comparisons of methods are very difficult. Additionally, different programs with different bookkeeping, or parameters that have been rounded in some way can have legitimate small differences in the free energies, obscuring differences in the methods.
Small Molecule Sets
The Simple Molecular Benchmark Test Set
This test set was published as part of [1] to demonstrate the differences
References
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