QM, MM minimum structures of acyclic alkanes
- Pavan Behara
QM versus MM minimized structures of the linear alkanes with the following force field, in which angle a2 optimized to a bad parameter of 94 degrees, not seen on the training set. All the QM and MM minimized geometries overlap though with the final RMSD in angles less than 1 degree.
1. With priors (same as 1.2, penalty_additive 1.0)
With priors (same as 1.2, penalty_additive 1.0) | Initial values | acyclic | Openff_1.3.0 |
b1, length, [#6X4:1]-[#6X4:2] | 1.0 | 1.5 | 1.5 |
b1, k, [#6X4:1]-[#6X4:2] | 500.0 | 487.7 | 517.2 |
b83, length, [#6X4:1]-[#1:2] | 1.0 | 1.1 | 1.1 |
b83, k, [#6X4:1]-[#1:2] | 700.0 | 699.9 | 754.1 |
a1, angle, [*:1]-[#6X4:2]-[*:3] | 113.7 | 104.9 | 113.7 |
a1, k, [*:1]-[#6X4:2]-[*:3] | 99.2 | 112.9 | 99.2 |
a2, angle, [#1:1]-[#6X4:2]-[#1:3] | 90.0 | 94.1 | 114.3 |
a2, k, [#1:1]-[#6X4:2]-[#1:3] | 60.0 | 42.2 | 66.6 |
QM - in Green
MM minima from the acyclic fit with a2 angle equilibrium at 94 degrees - in Cyan
