Propagation of uncertainty in physicochemical data to force field predictions
The solvation free energy (SFE) is a key property in the thermodynamics of chemical processes. It can be evaluated using molecular simulations with good statistical accuracy. However, force field predictions exhibit systematic errors due to uncertainties in the parametrization. Here we evaluate how...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-08-01
|
| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.033277 |