Versions Compared

Old Version 1

changes.mady.by.user Pavan Behara

Saved on

compared with

New Version Current

changes.mady.by.user Pavan Behara

Saved on

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

...

openff-unconstrained-1.3.0 - release version 1.3.0

FF files:

View file
nameoff_130_substituted_phenyl_updated.offxml
View file
nametig_proof_of_concept_v130.offxml

Training set of molecules

QCA TD ID

tig, 1.3.0, 1.3.0

ELF10 WBO

Chemical Structure

Relative energies

RMSD

3745393

(TIG5, t69, t69)

1.003803

Image RemovedImage Added

3745368

(TIG5, t69, t69)

0.989518

3745649

(TIG5, t69, t69)

1.014397

3745401

(TIG5, t69, t69)

0.975714

3745615

(TIG5, t69, t69)

1.012633

3745657

(TIG5, t69, t69)

1.009534

3745429

(TIG5, t69, t69)

0.976206

3745615

(TIG5, t69, t69)

1.012633

...

Test set molecule QCP-1762406 - a closer look at the QM & MM minimized geometries

...

1762406

(TIG5, t69, t69)

1.015252

Image Added

Image Added

Image Added

...

Legend:

blue licorice - tig_proof_of_concept FF

...

One of the frames (frame 6) that shows a deviation in proton position on the neighboring central NH group involved in torsion

...