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.
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.
Solvate solute Topology using the Interchange packmol interface. |
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Solvate solute Topology using OpenMM's Modeller. |