Pontibus system creation and solvation utilities#

Utility methods for creating systems in Pontibus Protocols.

System creation#

Methods used to build systems with OpenFF Interchange & OpenMM.

interchange_system_creation

Create an Interchange object for a given system, solvating with packmol where necessary.

System solvation#

Methods used to solvate systems with either packmol or openmm through OpenFF Intercahnge.

packmol_solvation

Solvate solute Topology using the Interchange packmol interface.

openmm_solvation

Solvate solute Topology using OpenMM's Modeller.