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Add new CLI charge methods example #325

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34215ca
add new charge options to yaml template
jthorton Sep 7, 2026
ffa6b30
clean up the example template
jthorton Sep 7, 2026
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6 changes: 5 additions & 1 deletion cli_tutorials/cli_charge_molecules.md
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Expand Up @@ -88,15 +88,19 @@ The full range of partial charge settings can be found in the snippet bellow, no

```yaml
partial_charge:
# Choose one method:
method: am1bcc
# method: am1bccelf10
# method: espaloma
# method: nagl
# method: forcefield # use a SMIRNOFF force field to assign charges; requires `forcefields` to be set below

settings:
off_toolkit_backend: ambertools
# off_toolkit_backend: openeye # required for the am1bccelf10 method
number_of_conformers: null # null specifies the use of the input conformer, a value requests that a new conformer be generated
number_of_conformers: null # null specifies the use of the input conformer, a value requests that a new conformer be generated. Recommended to use a value of 500 for am1bccelf10.
# nagl_model: null # null specifies the use of the latest nagl model
# forcefields: [openff-2.3.0.offxml] # list the SMIRNOFF force field(s) used by `method: forcefield`
```

## Overwriting Charges
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