Difference between revisions of "Test System Repository"
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= Small Molecule Sets = | = Small Molecule Sets = | ||
| − | == [[ The Simple | + | == [[ The Simple Small Molecule Solvation Benchmark Test Set ]] == |
| − | This test set was published as part of {{Cite|Paliwal2011}} to | + | This test set was published as part of Paliwal et al.{{Cite|Paliwal2011}} to allow testing differences between different free energy methods, and consists of a series of small molecules, parameter sets for three different software codes, and reference energies. |
| + | |||
| + | = Ligand Binding Sets = | ||
=References= | =References= | ||
Revision as of 20:39, 10 July 2013
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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 Small Molecule Solvation Benchmark Test Set
This test set was published as part of Paliwal et al.[1] to allow testing differences between different free energy methods, and consists of a series of small molecules, parameter sets for three different software codes, and reference energies.
Ligand Binding Sets
References
- ↑ Paliwal, H and Shirts, M. R. (2011) An efficient method for the calculation of quantum mechanics/molecular mechanics free energies. J. Chem. Theory Comp. 7 (12), J. Chem. Theory Comput. - Find at Cite-U-Like