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changes.mady.by.user Joshua Horton

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changes.mady.by.user Joshua Horton

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Code Block
return ((np.sqrt(self.wts)/self.energy_denom) * np.abs(compute.emm - self.eqm)) + ((np.sqrt(self.wts)/2 * total_ic_diff))

Option 1

This option was run by Trevor and the forcebalance tables will be updated later here we only have the validation torsion drives.

...

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file
namebace1fg2_no_restraints.pdf
pageTorsionProfile Restraints

Image Added

Image Added

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

Image Added

Image Added

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol
gaff-2.11 RMSE 1.1407243538497651 kcal/mol
bespoke RMSE 1.0285332638632987 kcal/mol

...

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file
namebace1fg1_no_restraints.pdf

Image Added

Image Added

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

Image Added

Image Added

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol
gaff-2.11 RMSE 0.3235153765035402 kcal/mol
bespoke RMSE 0.3501012088022912 kcal/mol

Option 2

...

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

...

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

0-4.014

0.328

0.0117

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 - 4.551

0.288

0.1499

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file
namebace1fg2_rmsd_noreg_norest.pdf

Image Added

Image Added

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol
gaff-2.11 RMSE 1.1407243538497651 kcal/mol
bespoke RMSE 0.8106549613587883 kcal/mol

RMSD

View file
namebace1fg2_rmsd_noreg.pdf

Code Block
openff-1.0.0 RMSE 1.9340226158607 kcal/mol
gaff-2.11 RMSE 1.1407243538497651 kcal/mol
bespoke RMSE 0.24389724680495628 kcal/mol

...

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

-105

0 - 1.355

0-1.347

0.242

0.0237

initial (with RMSD )

-105

135

0 - 1.355

-1.058-0.640

0.206

1.2118

final (with RMSD )

-105

60

0 - 1.355

-0.112-1.124

0.159

0.1571

Restraints

Forcebalance result

Torsiondrive PES

Torsiondrive RMSD

RMSE

No restraints

View file
namebace1fg1_noreg_norest.pdf

Image Added

Image Added

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol
gaff-2.11 RMSE 0.3235153765035402 kcal/mol
bespoke RMSE 0.1834140590462866 kcal/mol

RMSD

View file
namebace1fg1_rmsd_noreg.pdf

Code Block
openff-1.0.0 RMSE 0.7473961544204318 kcal/mol
gaff-2.11 RMSE 0.3235153765035402 kcal/mol
bespoke RMSE 0.174320417515463 kcal/mol