NMR Calculation

autoenrich can produce input files for both gaussian and ORCA to run DFT NMR calculations.

  1. Run the following command to produce NMR input files for all conformers with a successful geometry optimisation
    > autoenrich molecule_name setup_nmr
    

    This will produce NMR input files for your chosen software, as well as submission script(s) for your chosen submission system.

Your autoenrich folder should look like this:

- my_autoenrich_folder/
	- molecule_name/
		- molecule.xyz
    - molecule.pkl
    - molecule_nameBACKUP.pkl
    - ENRICH.json
    - confsearch_molecule_name_.sh
    - conf_search/
      - do_confsearch.py
    - OPT_molecule_name_0.sh
    - optimisation/
      - 0_OPT.in
      - 0_OPT.log
      - 1_OPT.in
      - 1_OPT.log
      . . .
      - OPT_IN_ARRAY.txt
    - NMR_molecule_name_0.sh
    - NMR/
      - 0_NMR.in
      - 1_NMR.in
      . . .
      - NMR_IN_ARRAY.txt
  1. Submit the Calculations
    > bash NMR_molecule_name_0.sh # To submit locally
    > qsub NMR_molecule_name_0.sh # To submit on a PBS system
    > sbatch NMR_molecule_name_0.sh # To submit on a SLURM system
    
  2. Once the calculations have finished, run the following command to perform boltzmann averaging and parameter scaling. This will create an OUTPUT/ folder containing an nmredata file with the averaged parameters (and the geometry from a single conformer, for reference) as well as individual nmredata files for each conformer that has successfully completed both the optimisation and NMR calculation stages.

Your autoenrich folder should look like this:

- my_autoenrich_folder/
	- molecule_name/
		- molecule.xyz
    - molecule.pkl
    - molecule_nameBACKUP.pkl
    - ENRICH.json
    - confsearch_molecule_name_.sh
    - conf_search/
      - do_confsearch.py
    - OPT_molecule_name_0.sh
    - optimisation/
      - 0_OPT.in
      - 0_OPT.log
      - 1_OPT.in
      - 1_OPT.log
      . . .
      - OPT_IN_ARRAY.txt
    - NMR_molecule_name_0.sh
    - NMR/
      - 0_NMR.in
      - 0_NMR.log
      - 1_NMR.in
      - 1_NMR.log
      . . .
      - NMR_IN_ARRAY.txt
    - OUTPUT/
      - molcule_name.nmredata.sdf
      - molecule_name_0.nmredata.sdf
      - molecule_name_1.nmredata.sdf
      . . .