polymerist.mdtools.openfftools.solvation.solvents

For curating pre-defined solvent molecules

Attributes

`water`
`offmol`

Functions

generate_water_TIP3P(→ openff.toolkit.Molecule)

Helper method for creating a new TIP3P water representation from scratch

Package Contents

polymerist.mdtools.openfftools.solvation.solvents.generate_water_TIP3P() → openff.toolkit.Molecule[source]: Helper method for creating a new TIP3P water representation from scratch

polymerist.mdtools.openfftools.solvation.solvents.water

polymerist.mdtools.openfftools.solvation.solvents.offmol