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Restraints | Forcebalance result | Torsiondrive PES | Torsiondrive RMSD | RMSE |
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Restraints | | View file |
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| name | bace1fg2_restraints.pdf |
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|  |  | | Code Block |
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openff-1.0.0 RMSE 1.9340226158607 kcal/mol
gaff-2.11 RMSE 1.1407243538497651 kcal/mol
bespoke RMSE 0.450176577756245 kcal/mol |
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No restraints | | View file |
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| name | bace1fg2_no_restraints.pdf |
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|
|  |  | | Code Block |
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openff-1.0.0 RMSE 1.9340226158607 kcal/mol
gaff-2.11 RMSE 1.1407243538497651 kcal/mol
bespoke RMSE 0.3873825776904058 kcal/mol |
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Overlap of the bespoke and QM structures at the torsion angle with the largest RMSD -90. This seems to be caused by the ring optimising to the mm minimum around 100
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