Crate chematic_ff 

chematic-ff — Force field atom typing and parameters.

Provides pure-Rust force field support for molecular mechanics calculations:

• DREIDING: general-purpose force field
• MMFF94: Merck Molecular Force Field (small organic molecules)
• UFF: Universal Force Field (all elements, metal complexes)

Includes atom type enumerations, assignment functions, and parameter lookups.

Re-exports

pub use dreiding::DREIDINGType;

pub use dreiding::assign_dreiding_types;

pub use mmff94::AssignError;

pub use mmff94::MMFF94Type;

pub use mmff94::assign_mmff94_types;

pub use mmff94::mmff94_charges_3d;

pub use mmff94_advanced::ElectrostaticMatrix;

pub use mmff94_advanced::MMFF94BatchProperties;

pub use mmff94_bci::bci;

pub use mmff94_bci::mmff94_charges_bci;

pub use mmff94_bci::mmff94_formal_charge;

pub use mmff94_energy::AngleEnergyParams;

pub use mmff94_energy::BondEnergyParams;

pub use mmff94_energy::TorsionEnergyParams;

pub use mmff94_energy::VdwEnergyParams;

pub use mmff94_energy::mmff94_angle_energy;

pub use mmff94_energy::mmff94_bond_energy;

pub use mmff94_energy::mmff94_oop;

pub use mmff94_energy::mmff94_stbn;

pub use mmff94_energy::mmff94_torsion_energy;

pub use mmff94_energy::mmff94_vdw_combined;

pub use mmff94_energy::mmff94_vdw_energy;

pub use mmff94_minimizer::EnergyBreakdown;

pub use mmff94_minimizer::MinimizeResult;

pub use mmff94_minimizer::MinimizerError;

pub use mmff94_minimizer::minimize_mmff94_full;

pub use mmff94_minimizer::minimize_mmff94_lbfgs;

pub use mmff94_minimizer::mmff94_energy_breakdown;

pub use mmff94_minimizer::mmff94_torsion_scan;

pub use mmff94_minimizer::mmff94_total_energy;

pub use mmff94_numeric::NumericTypeError;

pub use mmff94_numeric::assign_mmff94_numeric_types;

pub use mmff94_numeric::mmff94_charges_numeric;

pub use mmff94_numeric::pbci_for;

pub use mmff94_params::AngleParams;

pub use mmff94_params::BondDipoleParams;

pub use mmff94_params::BondParams;

pub use mmff94_params::ChargeParams;

pub use mmff94_params::ElectrostaticScalingParams;

pub use mmff94_params::MMFF94MoleculeProperties;

pub use mmff94_params::TorsionParams;

pub use mmff94_params::VdWParams;

pub use mmff94_params::mmff94_angle_params;

pub use mmff94_params::mmff94_bond_dipole;

pub use mmff94_params::mmff94_bond_params;

pub use mmff94_params::mmff94_charge_params;

pub use mmff94_params::mmff94_electrostatic_scaling_1_4;

pub use mmff94_params::mmff94_torsion_params;

pub use mmff94_params::mmff94_vdw_params;

pub use params::dreiding_angle;

pub use params::dreiding_bond_len;

pub use params::dreiding_torsion_barrier;

pub use params::dreiding_vdw;

pub use uff::UffMinimizeResult;

pub use uff::UffType;

pub use uff::assign_uff_types;

pub use uff::minimize_uff;

pub use uff::uff_total_energy;

Modules

dreiding

mmff94

MMFF94 (Merck Molecular Force Field 94) atom types and assignment.

mmff94_advanced

B5 Advanced: MMFF94 batch processing, ensemble calculations, and advanced electrostatics.

mmff94_bci

MMFF94 Bond Charge Increments (BCI) for partial charge calculation.

mmff94_energy

MMFF94 full energy parameters (Halgren 1996, Tables IV–VII). Data extracted verbatim from RDKit Code/ForceField/MMFF/Params.cpp (BSD license). Original parameters: Copyright (c) Merck and Co., Inc., 1994, 1995, 1996. Units: bond kb in md/Å, angle ka in md·Å/rad², theta0 in degrees, torsion v1/v2/v3 in kcal/mol, vdW alpha_i in ų.

mmff94_minimizer

MMFF94 geometry minimizer using complete Halgren 1996 parameters.

mmff94_numeric

MMFF94 numeric atom types (1–99) and faithful partial-charge calculation.

mmff94_params

MMFF94 force field parameters: bonds, angles, torsions, van der Waals, partial charges, electrostatics.

params

uff

Universal Force Field (UFF) — geometry minimisation for all elements.