Distributing reference energies for SMIRNOFF implementations

Related tags

Deep Learningopenff-reference
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

Copyright

Copyright (c) 2021, Open Force Field Initiative

Owner
Open Force Field Initiative
An open source, open science, and open data approach to better force fields
Open Force Field Initiative
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