diff --git a/cli_tutorials/cli_charge_molecules.md b/cli_tutorials/cli_charge_molecules.md index 52bc9910..b768592b 100644 --- a/cli_tutorials/cli_charge_molecules.md +++ b/cli_tutorials/cli_charge_molecules.md @@ -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