hoomd_script.improper Namespace Reference

Commands that specify improper forces. More...

Classes
class	harmonic
	Harmonic improper force. More...

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Detailed Description

Commands that specify improper forces.

Impropers add forces between specified quadruplets of particles and are typically used to model rotation about chemical bonds without having bonds to connect the atoms. Their most common use is to keep structural elements flat, i.e. model the effect of conjugated double bonds, like in benzene rings and its derivatives. Impropers between particles are set when an input XML file is read (init.read_xml) or when an another initializer creates them (like init.create_random_polymers)

By themselves, impropers that have been specified in an input file do nothing. Only when you specify an improper force (i.e. improper.harmonic), are forces actually calculated between the listed particles.