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Sang nanoparticle #286

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Sang nanoparticle #286

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acf0495
added PCBM-fullerene generation code with the polyply branch
Shtkddud123 Nov 29, 2022
cfff153
added PCBM-fullerene generation code with the polyply branch
Shtkddud123 Nov 29, 2022
2ad2fdf
updated much of the functions as required - further changes to be made
Shtkddud123 Jan 5, 2023
1fb9868
added new functionalities to ensure gro files are correctly generated
Shtkddud123 Jan 5, 2023
c6bfecc
removed some datetime libraries not being utilized
Shtkddud123 Jan 5, 2023
3ce1d3a
removed . files that are too large!
Shtkddud123 Jan 14, 2023
949fbe1
removed notebook
Shtkddud123 Jan 15, 2023
47cc745
rebased and forced push
Shtkddud123 Jan 28, 2023
1dfa72d
rebased and forced push
Shtkddud123 Jan 28, 2023
6e4ed35
added basic lattice generator
Shtkddud123 Jan 28, 2023
2d8804e
very basic gold lattice generation now works - but need to add in the…
Shtkddud123 Jan 29, 2023
04305f9
removed build
Shtkddud123 Feb 2, 2023
67b8afd
added new nanoparticle part
Shtkddud123 Mar 3, 2023
b5a2e50
added additional ligand compatibility
Shtkddud123 Mar 30, 2023
8f78896
removed some extraeous files
Shtkddud123 Mar 30, 2023
dab2e43
new
Shtkddud123 Mar 30, 2023
f42c1be
nearly fixed force field issue..
Shtkddud123 Mar 30, 2023
9bdc2c6
modified the bond adder to make it work
Shtkddud123 Mar 31, 2023
cd6dd70
modified the bond adder to make it work
Shtkddud123 Mar 31, 2023
ae6620c
more progress - need to fix key issues
Shtkddud123 Mar 31, 2023
523d299
fixed more code
Shtkddud123 Apr 2, 2023
b8aee50
Added working model - checked that opls works
Shtkddud123 Apr 5, 2023
a992d02
finally resolve some longstanding index issues. Also cleaned some code
Shtkddud123 Apr 9, 2023
447599f
new features added - but need to delete others!
Shtkddud123 May 8, 2023
b562afe
making PCBM NP
Shtkddud123 Jun 6, 2023
be460b0
added PCBM model
Shtkddud123 Jun 17, 2023
7a97aec
A version of PCBM model working..
Shtkddud123 Jun 19, 2023
65a7572
fixed the rotation matrix - should work now for both gold nanoparticl…
Shtkddud123 Jun 20, 2023
76de52b
still need to fix smaller points, but overall in good shape. Now to w…
Shtkddud123 Jun 22, 2023
1f7925f
fixed weird issue with the PCBM ligand
Shtkddud123 Jun 22, 2023
fea287f
changed some docstrings for the nps
Shtkddud123 Jun 22, 2023
fc03adb
removed code that were not required anymore
Shtkddud123 Jun 22, 2023
ab9b8ff
shorted some of the pattern recognition to a single function
Shtkddud123 Jun 22, 2023
c69a902
Adding some new generic nanoparticle creation functions
Shtkddud123 Jul 2, 2023
28d3a90
fixing some inner ligands placement inside core
Shtkddud123 Jul 3, 2023
12df3d1
still not perfect but updated
Shtkddud123 Jul 4, 2023
bb6d5fd
progress on generic NP object
Shtkddud123 Jul 4, 2023
a78504a
moved generic gold nanoparticle class to nanoparticle_generic
Shtkddud123 Jul 6, 2023
23f79f5
new
Shtkddud123 Aug 4, 2023
9dfc31d
new
Shtkddud123 Aug 15, 2023
2952955
new
Shtkddud123 Sep 4, 2023
1a49794
updated nanoparticle generic
Shtkddud123 Oct 13, 2023
7c6e79a
made more modifications
Shtkddud123 Oct 14, 2023
864305b
updated
Shtkddud123 Oct 14, 2023
5c9e8c5
added python 2 function
Shtkddud123 Oct 15, 2023
b1c2552
fixed more parts
Shtkddud123 Oct 15, 2023
0859812
fixed itp issue again
Shtkddud123 Oct 16, 2023
4702bc4
modified the artificial core generation code
Shtkddud123 Oct 21, 2023
5ac47e6
fix: more changes
Shtkddud123 Oct 29, 2023
dd23bd5
added martini3 small molecules to work with articifical NPs
Shtkddud123 Nov 6, 2023
eb5b00e
new: added new modules
Shtkddud123 Dec 5, 2023
07aeadb
fixed weird issue
Shtkddud123 Jan 8, 2024
2829c37
corrected bond generator
Shtkddud123 Jan 8, 2024
bb4bc6e
new
Shtkddud123 Jan 10, 2024
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33 changes: 33 additions & 0 deletions polyply/data/nanoparticle_test/PCBM/BCM.gro
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LIGPARGEN GENERATED GRO FILE
30
1BCM C00 1 0.100 0.100 0.000
1BCM C01 2 -0.039 0.100 0.000
1BCM C02 3 -0.109 0.100 0.121
1BCM C03 4 -0.038 0.100 0.242
1BCM C04 5 0.102 0.100 0.242
1BCM C05 6 0.170 0.100 0.121
1BCM C06 7 0.177 0.106 0.373
1BCM C07 8 0.267 -0.016 0.398
1BCM C08 9 0.339 -0.003 0.532
1BCM C09 10 0.430 -0.123 0.559
1BCM C0A 11 0.502 -0.111 0.691
1BCM O0B 12 0.491 -0.017 0.769
1BCM O0C 13 0.581 -0.220 0.710
1BCM C0D 14 0.654 -0.219 0.833
1BCM H0E 15 0.154 0.100 -0.094
1BCM H0F 16 -0.094 0.100 -0.094
1BCM H0G 17 -0.217 0.100 0.121
1BCM H0H 18 -0.094 0.100 0.335
1BCM H0I 19 0.279 0.100 0.119
1BCM H0J 20 0.105 0.115 0.456
1BCM H0K 21 0.237 0.198 0.374
1BCM H0M 22 0.340 -0.025 0.318
1BCM H0N 23 0.206 -0.107 0.397
1BCM H0O 24 0.266 0.006 0.613
1BCM H0P 25 0.399 0.089 0.533
1BCM H0Q 26 0.505 -0.131 0.480
1BCM H0R 27 0.370 -0.215 0.561
1BCM H0S 28 0.714 -0.310 0.838
1BCM H0T 29 0.586 -0.217 0.918
1BCM H0U 30 0.722 -0.133 0.836
1.00000 1.00000 1.00000
307 changes: 307 additions & 0 deletions polyply/data/nanoparticle_test/PCBM/BCM.itp
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;
; GENERATED BY LigParGen Server
; Jorgensen Lab @ Yale University
;
;[ atomtypes ]
; opls_824 H824 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_818 H818 1.0080 0.000 A 2.42000E-01 1.25520E-01
; opls_810 C810 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_828 H828 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_812 O812 15.9990 0.000 A 2.90000E-01 5.85760E-01
; opls_806 C806 12.0110 0.000 A 3.50000E-01 2.76144E-01
; opls_827 H827 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_809 C809 12.0110 0.000 A 3.50000E-01 2.76144E-01
; opls_811 O811 15.9990 0.000 A 2.96000E-01 8.78640E-01
; opls_822 H822 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_807 C807 12.0110 0.000 A 3.50000E-01 2.76144E-01
; opls_825 H825 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_817 H817 1.0080 0.000 A 2.42000E-01 1.25520E-01
; opls_821 H821 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_820 H820 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_801 C801 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_829 H829 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_804 C804 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_823 H823 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_802 C802 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_815 H815 1.0080 0.000 A 2.42000E-01 1.25520E-01
; opls_813 C813 12.0110 0.000 A 3.50000E-01 2.76144E-01
; opls_826 H826 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_800 C800 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_819 H819 1.0080 0.000 A 2.50000E-01 1.25520E-01
; opls_803 C803 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_808 C808 12.0110 0.000 A 3.50000E-01 2.76144E-01
; opls_816 H816 1.0080 0.000 A 2.42000E-01 1.25520E-01
; opls_805 C805 12.0110 0.000 A 3.55000E-01 2.92880E-01
; opls_814 H814 1.0080 0.000 A 2.42000E-01 1.25520E-01
[ moleculetype ]
; Name nrexcl
BCM 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_800 1 BCM C00 1 -0.1458 12.0110
2 opls_801 1 BCM C01 1 -0.1504 12.0110
3 opls_802 1 BCM C02 1 -0.1460 12.0110
4 opls_803 1 BCM C03 1 -0.1438 12.0110
5 opls_804 1 BCM C04 1 -0.0803 12.0110
6 opls_805 1 BCM C05 1 -0.1443 12.0110
7 opls_806 1 BCM C06 1 -0.1343 12.0110
8 opls_807 1 BCM C07 1 -0.1727 12.0110
9 opls_808 1 BCM C08 1 -0.1779 12.0110
10 opls_809 1 BCM C09 1 -0.1903 12.0110
11 opls_810 1 BCM C0A 1 0.4352 12.0110
12 opls_811 1 BCM O0B 1 -0.4453 15.9990
13 opls_812 1 BCM O0C 1 -0.3600 15.9990
14 opls_813 1 BCM C0D 1 -0.0570 12.0110
15 opls_814 1 BCM H0E 1 0.1481 1.0080
16 opls_815 1 BCM H0F 1 0.1475 1.0080
17 opls_816 1 BCM H0G 1 0.1485 1.0080
18 opls_817 1 BCM H0H 1 0.1479 1.0080
19 opls_818 1 BCM H0I 1 0.1467 1.0080
20 opls_819 1 BCM H0J 1 0.1004 1.0080
21 opls_820 1 BCM H0K 1 0.1004 1.0080
22 opls_821 1 BCM H0M 1 0.0942 1.0080
23 opls_822 1 BCM H0N 1 0.0942 1.0080
24 opls_823 1 BCM H0O 1 0.1072 1.0080
25 opls_824 1 BCM H0P 1 0.1072 1.0080
26 opls_825 1 BCM H0Q 1 0.1327 1.0080
27 opls_826 1 BCM H0R 1 0.1327 1.0080
28 opls_827 1 BCM H0S 1 0.1017 1.0080
29 opls_828 1 BCM H0T 1 0.1017 1.0080
30 opls_829 1 BCM H0U 1 0.1017 1.0080
[ bonds ]
2 1 1 0.1400 392459.200
3 2 1 0.1400 392459.200
4 3 1 0.1400 392459.200
5 4 1 0.1400 392459.200
6 1 1 0.1400 392459.200
7 5 1 0.1510 265265.600
8 7 1 0.1529 224262.400
9 8 1 0.1529 224262.400
10 9 1 0.1529 224262.400
11 10 1 0.1522 265265.600
12 11 1 0.1229 476976.000
13 11 1 0.1327 179075.200
14 13 1 0.1410 267776.000
15 1 1 0.1080 307105.600
16 2 1 0.1080 307105.600
17 3 1 0.1080 307105.600
18 4 1 0.1080 307105.600
19 6 1 0.1080 307105.600
20 7 1 0.1090 284512.000
21 7 1 0.1090 284512.000
22 8 1 0.1090 284512.000
23 8 1 0.1090 284512.000
24 9 1 0.1090 284512.000
25 9 1 0.1090 284512.000
26 10 1 0.1090 284512.000
27 10 1 0.1090 284512.000
28 14 1 0.1090 284512.000
29 14 1 0.1090 284512.000
30 14 1 0.1090 284512.000
6 5 1 0.1400 392459.200

[ angles ]
; ai aj ak funct c0 c1 c2 c3
1 2 3 1 120.000 527.184
2 3 4 1 120.000 527.184
3 4 5 1 120.000 527.184
2 1 6 1 120.000 527.184
4 5 7 1 120.000 585.760
5 7 8 1 114.000 527.184
7 8 9 1 112.700 488.273
8 9 10 1 112.700 488.273
9 10 11 1 111.100 527.184
10 11 12 1 120.400 669.440
10 11 13 1 111.400 677.808
11 13 14 1 116.900 694.544
2 1 15 1 120.000 292.880
1 2 16 1 120.000 292.880
2 3 17 1 120.000 292.880
3 4 18 1 120.000 292.880
1 6 19 1 120.000 292.880
5 7 20 1 109.500 292.880
5 7 21 1 109.500 292.880
7 8 22 1 110.700 313.800
7 8 23 1 110.700 313.800
8 9 24 1 110.700 313.800
8 9 25 1 110.700 313.800
9 10 26 1 110.700 313.800
9 10 27 1 110.700 313.800
13 14 28 1 109.500 292.880
13 14 29 1 109.500 292.880
13 14 30 1 109.500 292.880
26 10 27 1 107.800 276.144
11 10 27 1 109.500 292.880
4 5 6 1 120.000 527.184
20 7 21 1 107.800 276.144
24 9 25 1 107.800 276.144
5 6 19 1 120.000 292.880
28 14 30 1 107.800 276.144
29 14 30 1 107.800 276.144
3 2 16 1 120.000 292.880
6 5 7 1 120.000 585.760
8 7 20 1 110.700 313.800
6 1 15 1 120.000 292.880
10 9 25 1 110.700 313.800
9 8 22 1 110.700 313.800
11 10 26 1 109.500 292.880
9 8 23 1 110.700 313.800
8 7 21 1 110.700 313.800
12 11 13 1 123.400 694.544
10 9 24 1 110.700 313.800
4 3 17 1 120.000 292.880
28 14 29 1 107.800 276.144
1 6 5 1 120.000 527.184
5 4 18 1 120.000 292.880
22 8 23 1 107.800 276.144

[ dihedrals ]
; IMPROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
7 5 4 6 4 180.000 10.460 2
15 1 2 6 4 180.000 10.460 2
16 2 1 3 4 180.000 10.460 2
17 3 2 4 4 180.000 10.460 2
18 4 3 5 4 180.000 10.460 2
19 6 1 5 4 180.000 10.460 2
13 11 10 12 4 180.000 43.932 2

[ dihedrals ]
; PROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
11 10 9 8 3 -4.960 6.286 1.310 -2.636 -0.000 0.000
4 3 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
5 4 3 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
6 1 2 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
5 6 1 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
6 5 4 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
4 5 6 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
7 5 4 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
7 5 6 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
8 7 5 4 3 0.000 0.000 0.000 -0.000 -0.000 0.000
8 7 5 6 3 0.000 0.000 0.000 -0.000 -0.000 0.000
9 8 7 5 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
10 9 8 7 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
14 13 11 10 3 31.206 -9.768 -21.439 -0.000 -0.000 0.000
14 13 11 12 3 21.439 0.000 -21.439 -0.000 -0.000 0.000
18 4 3 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
19 6 5 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 3 4 5 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
15 1 6 5 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
19 6 1 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 3 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
15 1 2 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
18 4 5 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 2 3 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 2 1 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
19 6 5 7 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
18 4 5 7 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 3 2 16 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 2 1 15 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
18 4 3 17 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
19 6 1 15 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
26 10 11 12 3 0.000 0.000 0.000 -0.000 -0.000 0.000
27 10 11 12 3 0.000 0.000 0.000 -0.000 -0.000 0.000
27 10 11 13 3 0.276 0.828 0.000 -1.105 -0.000 0.000
26 10 11 13 3 0.276 0.828 0.000 -1.105 -0.000 0.000
20 7 5 4 3 0.000 0.000 0.000 -0.000 -0.000 0.000
20 7 5 6 3 0.000 0.000 0.000 -0.000 -0.000 0.000
21 7 5 6 3 0.000 0.000 0.000 -0.000 -0.000 0.000
21 7 5 4 3 0.000 0.000 0.000 -0.000 -0.000 0.000
25 9 10 11 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
24 9 10 11 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
22 8 7 5 3 0.967 2.900 0.000 -3.866 -0.000 0.000
23 8 7 5 3 0.967 2.900 0.000 -3.866 -0.000 0.000
21 7 8 9 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 10 9 8 3 0.628 1.883 0.000 -2.510 -0.000 0.000
27 10 9 8 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 9 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 8 9 10 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 8 9 10 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 9 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
20 7 8 9 3 0.628 1.883 0.000 -2.510 -0.000 0.000
27 10 9 25 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 8 7 20 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 9 8 22 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 8 7 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 9 8 23 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 9 8 22 3 0.628 1.883 0.000 -2.510 -0.000 0.000
27 10 9 24 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 8 7 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 8 7 20 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 9 8 23 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 10 9 24 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 10 9 25 3 0.628 1.883 0.000 -2.510 -0.000 0.000
30 14 13 11 3 0.414 1.243 0.000 -1.657 -0.000 0.000
29 14 13 11 3 0.414 1.243 0.000 -1.657 -0.000 0.000
28 14 13 11 3 0.414 1.243 0.000 -1.657 -0.000 0.000
12 11 10 9 3 0.000 0.000 0.000 -0.000 -0.000 0.000
13 11 10 9 3 -1.157 -3.471 0.000 4.628 -0.000 0.000

[ pairs ]
1 4 1
2 5 1
1 7 1
3 6 1
3 7 1
4 8 1
6 8 1
5 9 1
7 10 1
3 15 1
1 17 1
8 11 1
5 15 1
4 16 1
2 18 1
9 12 1
2 19 1
9 13 1
6 16 1
5 17 1
4 19 1
10 14 1
6 18 1
4 20 1
7 18 1
4 21 1
12 14 1
7 19 1
6 20 1
6 21 1
5 22 1
5 23 1
9 20 1
9 21 1
15 16 1
7 24 1
10 22 1
7 25 1
16 17 1
10 23 1
15 19 1
8 26 1
17 18 1
11 24 1
8 27 1
11 25 1
12 26 1
13 26 1
12 27 1
11 28 1
13 27 1
11 29 1
11 30 1
20 22 1
21 22 1
20 23 1
21 23 1
22 24 1
23 24 1
22 25 1
23 25 1
24 26 1
25 26 1
24 27 1
25 27 1
32 changes: 32 additions & 0 deletions polyply/data/nanoparticle_test/PCBM/FF.itp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,32 @@
[ atomtypes ]
opls_824 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_818 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_810 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_828 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_812 15.9990 0.000 A 2.90000E-01 5.85760E-01
opls_806 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_827 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_809 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_811 15.9990 0.000 A 2.96000E-01 8.78640E-01
opls_822 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_807 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_825 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_817 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_821 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_820 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_801 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_829 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_804 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_823 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_802 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_815 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_813 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_826 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_800 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_819 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_803 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_808 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_816 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_805 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_814 1.0080 0.000 A 2.42000E-01 1.25520E-01
CFUL 12.0110 0.000 A 0.34690 0.27643
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