CDK2 set (JACS) minimized geometries

Owned by Pavan Behara
Last updated: Apr 15, 2021
2 min read

Minimized structures from JACS CDK2 set with:

Openff_unconstrained_1.3.0 - in cyan

Openff_1.3.1a with the parameters a30 and a31 rolled back to smirnoff99frost values - in purple

Almost all of the 1.3.1a geometries overlap (only a single color is seen) with 1.3.0 or closely match. From Hyesu’s observation the discrepancy in tetrahedral angles is seen in MD simulations rather than in geometry optimizations.

Files:

Mol id # 30 : 1 conformers


Mol id # 28 : 1 conformers



Mol id # 32 : 1 conformers


Mol id # 1oiu : 1 conformers


Mol id # 29 : 1 conformers



Mol id # 1h1s : 1 conformers