RMSD plots
- Pavan Behara
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 |
|---|---|---|---|---|---|
3745393 | (TIG5, t69, t69) | 1.003803 | 
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3745368 | (TIG5, t69, t69) | 0.989518 | 
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3745649 | (TIG5, t69, t69) | 1.014397 | 
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3745401 | (TIG5, t69, t69) | 0.975714 | 
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3745615 | (TIG5, t69, t69) | 1.012633 | 
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3745657 | (TIG5, t69, t69) | 1.009534 | 
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3745429 | (TIG5, t69, t69) | 0.976206 | 
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3745615 | (TIG5, t69, t69) | 1.012633 |
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Test set of molecules
QCA TD ID | tig, 1.3.0, 1.3.0 | ELF10 WBO | Chemical Structure | Relative energies | RMSD |
|---|---|---|---|---|---|
21540333 | (TIG5, t69, t69) | 0.977699 | 
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1762791 | (TIG5, t69, t69) | 1.009216 | 
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21272373 | (TIG5, t69, t69) | 0.937321 | 
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21540298 | (TIG5, t69, t69) | 0.981915 | 
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1762789 | (TIG5, t69, t69) | 0.979623 | 
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1762151 | (TIG5, t69, t69) | 1.010008 | 
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1762411 | (TIG5, t69, t69) | 0.970049 | 
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1762406 | (TIG5, t69, t69) | 1.015252 | 
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1762389 | (TIG5, t69, t69) | 0.979855 | 
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1762410 | (TIG5, t69, t69) | 1.012120 | 
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Test set molecule QCP-1762406 - a closer look at the QM & MM minimized geometries
1762406 | (TIG5, t69, t69) | 1.015252 |
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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
