CREST
CREST was developed as a utility and driver program for the semiempirical quantum chemistry package xtb. The programs name originated as an abbreviation for Conformer–Rotamer Ensemble Sampling Tool as it was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB. Since then several functionalities have been added to the code. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or explicit solvation.
Usage
Example script : testCrest.sh
#!/bin/bash
#SBATCH -e crest_test%j.err
#SBATCH -o crest_test%j.msg
#SBATCH -p thin
#SBATCH -N 4
#SBATCH --ntasks-per-node=24
module load crest/3.0.1
crest --help
crest --version
Submit with :
sbatch --account=your_project_ID testCrest.sh
More info :