Standard Runtypes
Singlepoints, geometry optimizations and molecular dynamics.
Before CREST does anything else, it has to be able to evaluate an energy and a gradient. The three runtypes collected here are exactly that machinery used on its own: a single energy evaluation, a geometry relaxation, and a molecular dynamics simulation. They are the building blocks that the conformational sampling workflows are assembled from, and they are useful in their own right for quick checks of a structure or a level of theory.
All three accept the same calculation levels, so anything documented under Special Calculators can be used with them.
| Runtype | Command line | TOML runtype |
|---|---|---|
| Singlepoint calculations | --sp | "singlepoint" |
| Geometry optimizations | --opt, --ohess | "optimize", "ancopt" |
| Molecular dynamics | --dynamics | "dynamics" |
| Ensemble optimization | --mdopt, --screen | "optimize_ensemble", "screen_ensemble" |
The last one is the ensemble counterpart of the geometry optimization: the same optimizer applied to every structure of an ensemble or trajectory file, in parallel.
Table of contents
- Singlepoint Calculations - Evaluating energy, gradient and molecular properties for a fixed geometry.
- Geometry Optimizations - Relaxing a structure to the nearest minimum with the internal ANCOPT optimizer.
- Molecular Dynamics - Running a plain MD simulation with the internal dynamics module.
- Ensemble Optimization - An example on how te (re-)optimize ensembles with CREST.