Distributing reference energies for SMIRNOFF implementations

Last update: Dec 07, 2021

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Overview

Warning: This code is currently experimental and under active development. Is it not yet suitable for distribution or use as reference implementation.

Molecule(s)	Force field	Periodic	Box vectors (implied by file)	Total Energy	NonbondedForce	Bonds	Angles	Proper Torsions	Imroper Torsions
`ethanol.sdf`	`openff-2.0.0.offxml`	False	None	25.423142	-16.935096	0.157594	37.847891	4.352753	0.00000
`lig_15.sdf`	`openff-2.0.0.offxml`	False	None	567.824197	184.323608	17.630293	306.915921	58.917788	0.036587

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Open Force Field Initiative

An open source, open science, and open data approach to better force fields

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