(3) 2020-08-31

Owned by Hyesu Jang
Last updated: Aug 31, 2020
1 min read

  1. toy fitting to n-methylacetamide

When directly fitting to N-methylacetamide, it doesn’t make the hump at 180. So it seems like we have some torsion targets used for the fitting, which force the formation of hump.

  1. qm torsion profiles of the targets

 

  • 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

 

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))