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Molecule

Openff-1.0.0

Openff-1.2.1

Openff-1.3.0

Molecule 7

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Slope 0.734 RMSE 3.664 kcal/mol Intercept 3.900 Std Error 0.020

Code Block
Slope 0.737 RMSE 3.425 kcal/mol Intercept 4.251 Std Error 0.018

Code Block
Slope 0.769 RMSE 3.469 kcal/mol Intercept 4.523 Std Error 0.018

Code Block
Slope 0.781 RMSE 4.906 kcal/mol Intercept -1.697 Std Error 0.019

Code Block
Slope 0.777 RMSE 4.481 kcal/mol Intercept -1.254 Std Error 0.018

Code Block
Slope 0.779 RMSE 4.058 kcal/mol Intercept -0.767 Std Error 0.017

Code Block
Slope 0.831 RMSE 3.069 kcal/mol Intercept -0.014 Std Error 0.020

Code Block
Slope 0.805 RMSE 3.937 kcal/mol Intercept -1.095 Std Error 0.019

Code Block
Slope 0.881 RMSE 2.745 kcal/mol Intercept -0.225 Std Error 0.019

Validation set 3

Here we performed the same validation as above but this time starting from a trajectory extracted from an MD simulation with the k values for all rotatable torsions set to 0. This should allow the simulation to cross high energies barriers easily without any basis to the starting conformation.

Here we again see a large energy range for all of the molecules similar to set 1
We also see a general increase in accuracy with each version of the openff forcefields
All of the forcefields disagree with QM on the lowest energy structure in the validation sets

Molecule

Openff-1.0.0

Openff-1.2.1

Openff-1.3.0

Gaff-2.11

Molecule 7

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Code Block
Slope 0.512 RMSE 16.901 kcal/mol Intercept -3.202 Std Error 0.011

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Code Block
Slope 0.625 RMSE 15.132 kcal/mol Intercept -4.510 Std Error 0.011

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Code Block
Slope 0.705 RMSE 13.141 kcal/mol Intercept -4.526 Std Error 0.013

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Code Block
Slope 0.718 RMSE 12.359 kcal/mol Intercept -4.176 Std Error 0.011

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Code Block
Slope 0.441 RMSE 16.249 kcal/mol Intercept -1.064 Std Error 0.011

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Code Block
Slope 0.558 RMSE 14.058 kcal/mol Intercept -1.969 Std Error 0.012

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Code Block
Slope 0.650 RMSE 9.674 kcal/mol Intercept 0.253 Std Error 0.012

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Code Block
Slope 0.702 RMSE 9.835 kcal/mol Intercept -1.509 Std Error 0.011

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Code Block
Slope 0.476 RMSE 13.882 kcal/mol Intercept -2.333 Std Error 0.009

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Code Block
Slope 0.575 RMSE 11.564 kcal/mol Intercept -2.139 Std Error 0.009

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Code Block
Slope 0.687 RMSE 9.988 kcal/mol Intercept -2.924 Std Error 0.010

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Code Block
Slope 0.798 RMSE 5.571 kcal/mol Intercept -0.715 Std Error 0.009

Using conformer specific charges set 2

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