toy fitting to n-methylacetamide
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qm torsion profiles of the targets
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fitting w/o the four targets
qm torsion profiles w/ larger basis set or finer grid (15 degree → 5 degree)
SMIRKS | fb-fit2 | fb-fit3 | |
|---|---|---|---|
t69a | [*:1]-[#7X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4] | 2.5 (1+cos(2x-180)) + 0.0 (1+cosx) | 2.5 (1+cos(2x-180)) |
t69b | [*:1]-[#7X3:2]-!@[#6X3$(*=[#8,#16,#7]):3]~[*:4] | 2.5 (1+cos(2x-180)) + 0.0 (1+cosx) | 2.5 (1+cos(2x-180)) |
t70 | [#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4] | 3.459249459574e+00 (1+cos(2x-180)) + 1.356955617521e+00 (1+cosx) | 3.459249459574e+00 (1+cos(2x-180)) + 1.356955617521e+00 (1+cosx) |
t70a | [#1:1]-[#7X3:2]-!@[#6X3:3]=[#8,#16,#7:4] | 2.5 (1+cos(2x-180)) + 2.0 (1+cosx) | 2.5 (1+cos(2x-180)) + 2.0 (1+cosx) |
t70b | [*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] | 2.5 (1+cos(2x-180)) + 0.0 (1+cosx) | 2.5 (1+cos(2x-180)) |
t70c | [#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] | 2.5 (1+cos(2x-180)) + 2.0 (1+cosx) | 2.5 (1+cos(2x-180)) + 2.0 (1+cosx) |
t70d | [*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3] | 2.5 (1+cos(2x-180)) + 0.0 (1+cosx) | 2.5 (1+cos(2x-180)) |