Crate molrs_ff 

Re-exports

pub use forcefield::ForceField;

pub use forcefield::readers::ForceFieldReader;

pub use forcefield::readers::opls::OplsXmlReader;

pub use forcefield::xml::read_forcefield_xml;

pub use forcefield::xml::read_forcefield_xml_str;

pub use molrec_ext::molrec_from_forcefield;

pub use molrec_ext::set_forcefield_metadata;

pub use optimize::LBFGS;

pub use optimize::LbfgsConfig;

pub use optimize::OptReport;

Modules

forcefield

Force field definition types.

mmff

MMFF94 force field support.

molrec_ext

Extensions to MolRec that require force-field knowledge.

optimize

Force-field-agnostic geometry optimization (energy minimization).

potential

Potential energy evaluation traits and kernel registry.

typifier

Molecular typifiers.