Struct FfParamSet 

pub struct FfParamSet {
    pub peptide: Option<ForceFieldParams>,
    pub small_mol: Option<ForceFieldParams>,
    pub dna: Option<ForceFieldParams>,
    pub rna: Option<ForceFieldParams>,
    pub lipids: Option<ForceFieldParams>,
    pub carbohydrates: Option<ForceFieldParams>,
    pub peptide_ff_q_map: Option<ProtFFTypeChargeMap>,
}

A set of general parameters that aren’t molecule-specific. E.g. from GAFF2, OL3, RNA, or amino19. These are used as a baseline, and in some cases, overridden by molecule-specific parameters.

Fields

peptide: Option<ForceFieldParams>

small_mol: Option<ForceFieldParams>

dna: Option<ForceFieldParams>

rna: Option<ForceFieldParams>

lipids: Option<ForceFieldParams>

carbohydrates: Option<ForceFieldParams>

peptide_ff_q_map: Option<ProtFFTypeChargeMap>

In addition to charge, this also contains the mapping of res type to FF type; required to map other parameters to protein atoms. E.g. from amino19.lib, and its N and C-terminus variants.

Implementations

impl FfParamSet

pub fn new(paths: &ParamGeneralPaths) -> Result<Self>

Load general parameter files for proteins, and small organic molecules. This also populates ff type and charge for protein atoms.

pub fn new_amber() -> Result<Self>

Create a parameter set using Amber parameters included with this library. This uses the param sets recommended by Amber, CAO Sept 2025: ff19SB, OL24, OL3, GLYCAM_06j, lipids21, and gaff2.

Trait Implementations

impl Debug for FfParamSet

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for FfParamSet

fn default() -> FfParamSet

Returns the “default value” for a type.