From 34215cac6cf4891192946a31a21828c9b221ff59 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Mon, 7 Sep 2026 15:33:15 +0100 Subject: [PATCH 1/2] add new charge options to yaml template --- cli_tutorials/cli_charge_molecules.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cli_tutorials/cli_charge_molecules.md b/cli_tutorials/cli_charge_molecules.md index 52bc9910..486286e5 100644 --- a/cli_tutorials/cli_charge_molecules.md +++ b/cli_tutorials/cli_charge_molecules.md @@ -92,11 +92,13 @@ partial_charge: # method: am1bccelf10 # method: espaloma # method: nagl + # method: forcefield # assigns the charges from the specified SMIRNOFF forcefield, see the `forcefields` setting 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 # nagl_model: null # null specifies the use of the latest nagl model + # forcefields: [openff-2.3.0.offxml] # specifies the SMIRNOFF forcefields to use for the `forcefield` method ``` ## Overwriting Charges From ffa6b30a4f4d1624b882c1d32efe093295d4131c Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Mon, 7 Sep 2026 16:01:10 +0100 Subject: [PATCH 2/2] clean up the example template --- cli_tutorials/cli_charge_molecules.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/cli_tutorials/cli_charge_molecules.md b/cli_tutorials/cli_charge_molecules.md index 486286e5..b768592b 100644 --- a/cli_tutorials/cli_charge_molecules.md +++ b/cli_tutorials/cli_charge_molecules.md @@ -88,17 +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 # assigns the charges from the specified SMIRNOFF forcefield, see the `forcefields` setting below + # 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] # specifies the SMIRNOFF forcefields to use for the `forcefield` method + # forcefields: [openff-2.3.0.offxml] # list the SMIRNOFF force field(s) used by `method: forcefield` ``` ## Overwriting Charges