RMSD plots

RMSD plots of the MM minimized structures wrt the QM initial geometries for one of the interpolated parameters TIG5, which shows a closer agreement with QM energies in most of the cases, and yet a slightly higher RMSD in almost all of the cases here.

Both the training set of molecules and a test set are shown below.

Legend

tig_proof_of_concept_v130 - interpolated forcefield with 10 interpolated parameters trained on substituted phenyl dataset

off_130_substituted_phenyl_updated - Paramters in Openff-1.3.0 that match to targets in substituted phenyl set refit on this particular dataset

openff-unconstrained-1.3.0 - release version 1.3.0

FF files:

Training set of molecules

QCA TD ID	tig, 1.3.0, 1.3.0	ELF10 WBO	Chemical Structure	Relative energies	RMSD

QCA TD ID	tig, 1.3.0, 1.3.0	ELF10 WBO	Chemical Structure	Relative energies	RMSD
3745393	(TIG5, t69, t69)	1.003803	Open	Open
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 of molecules

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

Legend:

blue licorice - tig_proof_of_concept FF

yellow licorice - OpenFF-1.3.0

ball & stick - QM geometry

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