AM1BCC and VdW Refit Results

Owned by Simon Boothroyd
Jan 19, 2021
2 min read

This page will showcase any results generated by the study.

Mnemonic Abbreviations

  • openff-1-2-0 - Represents the results of a benchmark using the original OpenFF 1.2.0 force field parameters.

  • openff-1-2-0-vdw-only - Represents the optimisation of only the selected vdW parameters of the OpenFF 1.2.0 force field parameters against physical property data OR a benchmark of the parameters produced by such an optimisation.

  • openff-1-2-0-bcc-only - Represents the optimisation of only the selected BCC parameters of the against only QM electric field data OR a benchmark of the parameters produced by such an optimisation.

  • openff-1-2-0-bcc-then-vdw - Represents a sequential optimisation of the selected BCC parameters of the against only QM electric field data, followed by an optimisation of the selected vdW parameters of the OpenFF 1.2.0 force field parameters against physical property data OR a benchmark of the parameters produced by such an optimisation.

Optimisation Results

openff-1-2-0-bcc-only

Benchmark Results

MNSol

FreeSolv