This is the computational analog of #2 -- one would like to make it easy to do new studies on existing benchmark systems for a variety of possible tests as detailed in the paper, including things like:
- Test a new method on systems studied with an existing forcefield and method
- Test a new forcefield
- Cross-compare simulation packages
- Test sampling methods
etc.
We need to plan how to facilitate this. We'll need to sort out how to make available computational materials - structures, input files, etc. Ultimately, we will likely even want a way to specify specific order parameters to analyze for convergence, etc. (e.g., something machine-handleable which can tell automated analysis to be sure to check sampling of Val103 in lysozyme L99A).
This is the computational analog of #2 -- one would like to make it easy to do new studies on existing benchmark systems for a variety of possible tests as detailed in the paper, including things like:
etc.
We need to plan how to facilitate this. We'll need to sort out how to make available computational materials - structures, input files, etc. Ultimately, we will likely even want a way to specify specific order parameters to analyze for convergence, etc. (e.g., something machine-handleable which can tell automated analysis to be sure to check sampling of Val103 in lysozyme L99A).