This page is a summary of https://openforcefield.atlassian.net/l/c/Wy5orXSt and its child pages.
Contents
Concerns on the current level of theory, benchmark set generation procedure and performance test: https://openforcefield.atlassian.net/l/c/Wy5orXSt
Design of theory benchmarking: https://openforcefield.atlassian.net/l/c/eWKwSn5j
Dataset submitted to QCA
Additional molecules (charged molecules, iodine containing molecules)
3. Dataset submitted to QCA
Dataset name in QCA | Datasets combined |
|---|---|
OpenFF Theory Benchmarking Set v1.0(link) |
|
OpenFF Theory Benchmarking Constrained Optimization Set B3LYP-NL def2-TZVPD v1.0(link) | |
OpenFF Theory Benchmarking Constrained Optimization Set MP2 heavy-aug-cc-pVTZ v1.0(link) | |
OpenFF Theory Benchmarking Constrained Optimization Set WB97X-V def2-TZVPD v1.0(link) | |
4. Additional molecules
4.1. Additional 1-D torsions have been selected to include more diverse charged molecules.
From the recently isomerized Roche set by Pavan, extracted charged molecules.
Separated the molecules into groups based on the type of charged functional group.
-1 charged functional groups:
c[O-],C(=O)[N-],c[N-]c,S(=O)(=O)[N-],S(=[N-])(=O)+1 charged functional groups:
[NH+,nH+](=,:[C,c])[C,c],[NH+]([*])[*],[NH2+]([*])[*],[NH3+][*]
Then selected one molecule per each group (by picking a center molecule using MACCS keys fingerprint.)
Using qcsubmit tool, generated 1-D torsions from the selected molecules.
Charged molecules added to the set can be found here.
4.2. (TODO) Iodine, bromine, selenium, arsenic(roxarsone, tetraphenylarsonium, …) containing molecules
- Primarily iodine containing molecules
- Secondarily, bromine, selenium, arsenic containing molecules