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Description
With this .yaml file, I am getting no output for the .pdb files:
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PyEF Configuration File
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Input CSV file containing job information (required)
input: jobs.csv
Dielectric constant for the medium (default: 1 for vacuum)
Common values: 1 (vacuum), 4 (protein), 78.5 (water)
dielectric: 1
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Multiwfn Configuration (required)
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multiwfn_path: /home/gridsan/groups/HJKgroup/src/multiwfn/Multiwfn_3.8_dev_bin_Linux_noGUI/Multiwfn
atmrad_path: /home/gridsan/groups/HJKgroup/src/multiwfn/Multiwfn_3.8_dev_bin_Linux_noGUI/examples/atmrad
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Advanced Options
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Charge partitioning schemes
Options: Hirshfeld, Hirshfeld_I, Voronoi, Mulliken, Lowdin,
Becke, ADCH, CHELPG, MK, AIM, CM5, RESP, etc.
charge_types:
- CM5
- Hirshfeld_I
Use multipole expansion (monopole + dipole + quadrupole)
multipole: false # For E-field calculations
use_multipole: false # For ESP calculations
#Save atom-wise decomposition (shows contribution from each atom)
save_atomwise_decomposition: True
Multipole expansion order (1=monopole, 2=+dipole, 3=+quadrupole)
multipole_order: 1
visualize_ef: true
visualize_esp: true
visualize_
exclude_atoms:
- [0,1,2,3,4,5,6,7,8] # Job 1: exclude substrate atoms 0-4
- [0,1,2,3,4,5,6,7,8] # Job 2: exclude different atoms
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