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.pdb files not printed properly via command line #96

@mane292

Description

@mane292

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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