CREST¶
Description¶
CREST is an utility/driver program for the xtb program. Originally it was designed as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool, but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles.
More information¶
Availability¶
| Module | NIC5 | Hercules2 | Dragon2 | Lemaitre3 | Dragon1 |
|---|---|---|---|---|---|
| CREST/2.11-intel-2021a | ✓ | ✓ | |||
| CREST/2.11.2-intel-2021b | ✓ | ||||
| CREST/2.12-intel-2021a | ✓ | ||||
| CREST/3.0dev-intel-2021b-2Oct23 | ✓ |