Built-In Forcefields

Forcefields built-in to Dissolve

Sulfuric acid / ammonia / water

1‐(4‐hydroxybutyl)pyridinium and 1‐pentylpyridinium cations with NTf2 anion

Optimised potentials for liquid simulations (all-atom version)

General Ionic Liquids

Flexible simple point charge water model

Universal force field of Rappe (1992)

Extension of UFF to MOFs (Addicoat 2014)

ZIF-8

Cu-BTC

Last modified February 24, 2023: Docs 1.0 (#1221) (6f6c04b7e)