Difference between revisions of "Test System Repository"
Jump to navigation
Jump to search
| Line 8: | Line 8: | ||
This test set was published as part of {{cite|{Paliwal2011}} to demonstrate the differences | This test set was published as part of {{cite|{Paliwal2011}} to demonstrate the differences | ||
| + | |||
| + | =References= | ||
| + | <References> | ||
| + | {{Cite|Paliwal2011|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.|http://www.citeulike.org/group/14929/article/10029023}} | ||
| + | </references> | ||
Revision as of 20:34, 10 July 2013
Direct editing is disabled; please visit the discussion page to add comments:
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
- ↑ Cite error: Invalid
<ref>tag; no text was provided for refs named{Paliwal2011
Cite error: <ref> tag with name "Paliwal2011" defined in <references> is not used in prior text.