Page Comparison

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State	Min(QM)	Min(MM)	Range(QM)	Range(MM)	Max-RMSD angstrom	Energy-RMSE kcal/mol
initial (without restraints)	90	-45	0 - 4.027	-0.123 - 2.616	0.606	0.9598
final (without restraints)	90	90	0 - 4.027	0 - 3.907	0.277	0.2493
initial (with RMSD )	90	-45	0 - 4.027	-0.123 - 2.616	0.606	0.9598
final (with RMSD)	90	90	0 - 4.027	0 - 3.915	0.274	0.1919
initial (restraints + RMSD)	90	90	0 - 4.027	0-2.810	0.108	0.7937
final (restraints + RMSD)	90	90	0 - 4.027	0-4.036	0.092	0.2251

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file

name	bace1fg2_no_restraints.pdf
page	TorsionProfile Restraints

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol gaff-2.11 RMSE 1.1407243538497651 kcal/mol bespoke RMSE 0.3873825776904058 kcal/mol

RMSD

View file

name	bace1fg2_rmsd.pdf

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol gaff-2.11 RMSE 1.1407243538497651 kcal/mol bespoke RMSE 0.3468083675943567 kcal/mol

Restraints + RMSD

View file

name	bace1fg2_rest_rmsd.pdf

Image Added

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol gaff-2.11 RMSE 1.1407243538497651 kcal/mol bespoke RMSE 0.34344674500562083 kcal/mol

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State	Min(QM)	Min(MM)	Range(QM)	Range(MM)	Max-RMSD angstrom	Energy-RMSE kcal/mol
initial (without restraints)	-105	135	0 - 1.355	-1.058 - 0.640	0.206	1.2118
final (without restraints)	-105	60	0 - 1.355	-0.132 - 1.192	0.170	0.1878
initial (with RMSD )	-105	135	0 - 1.355	-1.058 - 0.640	0.206	1.2118
final (with RMSD )	-105	60	0 - 1.355	-0.114 - 1.191	0.164	0.1711
initial (restraints + RMSD)	-105	120	0 - 1.355	-1.020 - 0.732	0.087	1.1512
final (restraints + RMSD)	-105	60	0 - 1.355	-0.142 - 1.229	0.084	0.190

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file

name	bace1fg1_no_restraints.pdf

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol gaff-2.11 RMSE 0.3235153765035402 kcal/mol bespoke RMSE 0.1986501689347006 kcal/mol

RMSD

View file

name	bace1fg1_rmsd.pdf

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol gaff-2.11 RMSE 0.3235153765035402 kcal/mol bespoke RMSE 0.19424683559308076 kcal/mol

Restraints + RMSD

View file

name	bace1fg1_rest_rmsd.pdf

Image Added

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol gaff-2.11 RMSE 0.3235153765035402 kcal/mol bespoke RMSE 0.19328272770804614 kcal/mol

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