| /dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/imd/ |
| H A D | data.bucky-plus-cnt | 18 1 12.010000 # CA
23 1 1 1 -0.723000 -0.995000 -3.343000 # CA
24 2 1 1 0.723000 -0.995000 -3.343000 # CA
25 3 1 1 1.170000 0.380000 -3.343000 # CA
26 4 1 1 0.000000 1.230000 -3.343000 # CA
27 5 1 1 -1.170000 0.380000 -3.343000 # CA
28 6 1 1 -2.321000 0.754000 -2.595000 # CA
30 8 1 1 1.434000 -1.974000 -2.595000 # CA
31 9 1 1 2.321000 0.754000 -2.595000 # CA
32 10 1 1 0.000000 2.440000 -2.595000 # CA
[all …]
|
| H A D | bucky-plus-cnt-mol.psf | 7 1 X 1 BUCK CA CA 0.000000 12.0100 0
8 2 X 1 BUCK CA CA 0.000000 12.0100 0
9 3 X 1 BUCK CA CA 0.000000 12.0100 0
10 4 X 1 BUCK CA CA 0.000000 12.0100 0
11 5 X 1 BUCK CA CA 0.000000 12.0100 0
12 6 X 1 BUCK CA CA 0.000000 12.0100 0
13 7 X 1 BUCK CA CA 0.000000 12.0100 0
14 8 X 1 BUCK CA CA 0.000000 12.0100 0
15 9 X 1 BUCK CA CA 0.000000 12.0100 0
16 10 X 1 BUCK CA CA 0.000000 12.0100 0
[all …]
|
| /dports/biology/protomol/protomol/examples/coulomb_309/ |
| H A D | 309ca.pos.xyz | 3 CA 0 0 0
12 CA -162562.00284566 0 0
13 CA 0 -162562.00284566 0
14 CA 0 0 -162562.00284566
15 CA 0 0 162562.00284566
16 CA 0 162562.00284566 0
17 CA 162562.00284566 0 0
62 CA -325124.00569132 0 0
65 CA 0 0 325124.00569132
66 CA 0 325124.00569132 0
[all …]
|
| H A D | 309ca.psf | 7 1 XXXX 1 IONE X CA 1 40.08 0
8 2 XXXX 1 IONE X CA 1 40.08 0
9 3 XXXX 1 IONE X CA 1 40.08 0
10 4 XXXX 1 IONE X CA 1 40.08 0
11 5 XXXX 1 IONE X CA 1 40.08 0
12 6 XXXX 1 IONE X CA 1 40.08 0
13 7 XXXX 1 IONE X CA 1 40.08 0
14 8 XXXX 1 IONE X CA 1 40.08 0
15 9 XXXX 1 IONE X CA 1 40.08 0
16 10 XXXX 1 IONE X CA 1 40.08 0
[all …]
|
| /dports/science/mdynamix/md528/moldb/ |
| H A D | mesalazine_mk_w.mmol | 53 11 9 10 120.0000 263.80 # CA -CA -CA
56 14 10 11 120.0000 263.80 # CA -CA -CA
57 14 10 9 120.0000 263.80 # CA -CA -CA
80 13 16 14 10 180.000 15.200 2 #CA -CA -CA -CA
84 16 14 10 11 180.000 15.200 2 #CA -CA -CA -CA
85 16 14 10 9 180.000 15.200 2 #CA -CA -CA -CA
96 14 10 11 9 180.000 15.200 2 #CA -CA -CA -CA
100 9 10 11 9 180.000 15.200 2 #CA -CA -CA -CA
102 10 11 9 10 180.000 15.200 2 #CA -CA -CA -CA
111 11 9 10 14 180.000 15.200 2 #CA -CA -CA -CA
[all …]
|
| H A D | bensylamine.mmol | 49 3 1 11 120.0000 167.50 # CA -CA -CA
51 1 3 5 120.0000 167.50 # CA -CA -CA
54 3 5 7 120.0000 167.50 # CA -CA -CA
57 5 7 9 120.0000 167.50 # CA -CA -CA
60 7 9 11 120.0000 167.50 # CA -CA -CA
79 11 1 3 5 180.000 13.000 2 #CA -CA -CA -CA
81 1 3 5 7 180.000 13.000 2 #CA -CA -CA -CA
85 3 5 7 9 180.000 13.000 2 #CA -CA -CA -CA
89 5 7 9 11 180.000 13.000 2 #CA -CA -CA -CA
92 7 9 11 1 180.000 13.000 2 #CA -CA -CA -CA
[all …]
|
| H A D | lidocaine.mmol | 106 2 1 6 120.0000 167.50 # CA -CA -CA
109 1 2 3 120.0000 167.50 # CA -CA -CA
112 2 3 4 120.0000 167.50 # CA -CA -CA
115 3 4 5 120.0000 167.50 # CA -CA -CA
118 4 5 6 120.0000 167.50 # CA -CA -CA
177 6 1 2 3 180.000 13.000 2 #CA -CA -CA -CA
181 2 1 6 5 180.000 13.000 2 #CA -CA -CA -CA
185 1 2 3 4 180.000 13.000 2 #CA -CA -CA -CA
195 2 3 4 5 180.000 13.000 2 #CA -CA -CA -CA
203 3 4 5 6 180.000 13.000 2 #CA -CA -CA -CA
[all …]
|
| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/ion-protein/ |
| H A D | complex.pqr | 1 ATOM 1 CA ALA 403 302.952 172.086 61.234 0.070 2.275
2 ATOM 2 CA PHE 404 300.425 169.247 61.082 0.070 2.275
3 ATOM 3 CA VAL 405 303.060 166.741 60.099 0.070 2.275
4 ATOM 4 CA HSD 406 302.667 164.496 63.103 0.070 2.275
5 ATOM 5 CA TRP 407 299.201 163.824 61.775 0.070 2.275
6 ATOM 6 CA VAL 409 303.586 160.385 60.021 0.070 2.275
7 ATOM 7 CA GLY 410 301.476 158.708 62.646 -0.020 2.275
8 ATOM 8 CA GLU 3 280.442 157.436 68.520 0.070 2.275
258 ATOM 259 CA CA 489 282.266 176.388 90.544 2.000 1.811
259 ATOM 260 CA CA 453 295.954 162.138 67.582 2.000 1.811
[all …]
|
| H A D | small491.pqr | 1 ATOM 1 CA ALA 403 302.952 172.086 61.234 0.070 2.275
2 ATOM 2 CA PHE 404 300.425 169.247 61.082 0.070 2.275
3 ATOM 3 CA VAL 405 303.060 166.741 60.099 0.070 2.275
4 ATOM 4 CA HSD 406 302.667 164.496 63.103 0.070 2.275
5 ATOM 5 CA TRP 407 299.201 163.824 61.775 0.070 2.275
6 ATOM 6 CA VAL 409 303.586 160.385 60.021 0.070 2.275
7 ATOM 7 CA GLY 410 301.476 158.708 62.646 -0.020 2.275
8 ATOM 8 CA GLU 3 280.442 157.436 68.520 0.070 2.275
9 ATOM 9 CA ILE 4 281.745 159.036 71.747 0.070 2.275
258 ATOM 259 CA CA 489 282.266 176.388 90.544 2.000 1.811
[all …]
|
| /dports/biology/mopac/mopac7-1.15/fortran/ |
| H A D | formxy.f | 36 PWA=(PA+CA(3)+CA(6)+CA(10))*W1
146 10.25D0*(CA(1)*W(1) + CA(3)*W(21) + CA(6)*W(51) + CA(10)*W(91)) +
150 10.5D0*(CA(1)*W(2) + CA(3)*W(22) + CA(6)*W(52) + CA(10)*W(92)) +
152 3CA(7)*W(62) + CA(8)*W(72) + CA(9)*W(82)
154 10.25D0*(CA(1)*W(3) + CA(3)*W(23) + CA(6)*W(53) + CA(10)*W(93)) +
158 10.5D0*(CA(1)*W(4) + CA(3)*W(24) + CA(6)*W(54) + CA(10)*W(94)) +
160 3CA(7)*W(64) + CA(8)*W(74) + CA(9)*W(84)
162 10.5D0*(CA(1)*W(5) + CA(3)*W(25) + CA(6)*W(55) + CA(10)*W(95)) +
170 10.5D0*(CA(1)*W(7) + CA(3)*W(27) + CA(6)*W(57) + CA(10)*W(97)) +
174 10.5D0*(CA(1)*W(8) + CA(3)*W(28) + CA(6)*W(58) + CA(10)*W(98)) +
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/ |
| H A D | aminoacids.hdb | 11 2 3 H N -C -CA
13 2 3 H N -C -CA
15 1 1 H N -C CA
16 1 5 HA CA N CB C
17 3 4 HB CB CA N
19 1 1 H N -C CA
20 2 6 HA CA N C
22 1 1 H N -C CA
27 1 1 H N -C CA
33 1 1 H N -C CA
[all …]
|
| /dports/science/p5-Chemistry-MidasPattern/Chemistry-MidasPattern-0.11/t/pats/ |
| H A D | 04.pat.pat | 1 Pattern: :*@CA
2 Match: GLY1 CA
3 Match: VAL2 CA
4 Match: GLN3 CA
5 Match: VAL4 CA
6 Match: GLH5 CA
7 Match: THR6 CA
8 Match: ILE7 CA
9 Match: SER8 CA
10 Match: PRO9 CA
[all …]
|
| H A D | 03.pat.pat | 1 Pattern: @CA
2 Match: GLY1 CA
3 Match: VAL2 CA
4 Match: GLN3 CA
5 Match: VAL4 CA
6 Match: GLH5 CA
7 Match: THR6 CA
8 Match: ILE7 CA
9 Match: SER8 CA
10 Match: PRO9 CA
[all …]
|
| /dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-MidasPattern-0.11/t/pats/ |
| H A D | 04.pat.pat | 1 Pattern: :*@CA
2 Match: GLY1 CA
3 Match: VAL2 CA
4 Match: GLN3 CA
5 Match: VAL4 CA
6 Match: GLH5 CA
7 Match: THR6 CA
8 Match: ILE7 CA
9 Match: SER8 CA
10 Match: PRO9 CA
[all …]
|
| H A D | 03.pat.pat | 1 Pattern: @CA
2 Match: GLY1 CA
3 Match: VAL2 CA
4 Match: GLN3 CA
5 Match: VAL4 CA
6 Match: GLH5 CA
7 Match: THR6 CA
8 Match: ILE7 CA
9 Match: SER8 CA
10 Match: PRO9 CA
[all …]
|
| /dports/games/netherearth/netherearth-0.51/models/ |
| H A D | youwin.ase | 322 …*MESH_FACE 0: A: 0 B: 1 C: 12 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 1 *MESH_M…
323 …*MESH_FACE 1: A: 0 B: 12 C: 11 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 1 *MESH_M…
326 …*MESH_FACE 4: A: 2 B: 3 C: 14 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 3 *MESH_M…
327 …*MESH_FACE 5: A: 2 B: 14 C: 13 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 3 *MESH_M…
328 …*MESH_FACE 6: A: 3 B: 4 C: 15 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 3 *MESH_M…
329 …*MESH_FACE 7: A: 3 B: 15 C: 14 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 3 *MESH_M…
330 …*MESH_FACE 8: A: 4 B: 5 C: 16 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 2 *MESH_M…
331 …*MESH_FACE 9: A: 4 B: 16 C: 15 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 2 *MESH_M…
332 …*MESH_FACE 10: A: 5 B: 6 C: 17 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 3 *MESH_M…
333 …*MESH_FACE 11: A: 5 B: 17 C: 16 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 3 *MESH_M…
[all …]
|
| H A D | tittle.asc | 629 Face 0: A:0 B:1 C:11 AB:1 BC:1 CA:0
631 Face 1: A:0 B:11 C:10 AB:0 BC:1 CA:1
633 Face 2: A:1 B:2 C:12 AB:1 BC:1 CA:0
635 Face 3: A:1 B:12 C:11 AB:0 BC:1 CA:1
637 Face 4: A:2 B:3 C:13 AB:1 BC:1 CA:0
639 Face 5: A:2 B:13 C:12 AB:0 BC:1 CA:1
641 Face 6: A:3 B:4 C:14 AB:1 BC:1 CA:0
643 Face 7: A:3 B:14 C:13 AB:0 BC:1 CA:1
645 Face 8: A:4 B:5 C:15 AB:1 BC:1 CA:0
647 Face 9: A:4 B:15 C:14 AB:0 BC:1 CA:1
[all …]
|
| H A D | gameover.ase | 436 …*MESH_FACE 0: A: 0 B: 1 C: 53 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 1 *MESH_M…
437 …*MESH_FACE 1: A: 0 B: 53 C: 52 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 1 *MESH_M…
440 …*MESH_FACE 4: A: 2 B: 3 C: 55 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 2 *MESH_M…
441 …*MESH_FACE 5: A: 2 B: 55 C: 54 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 2 *MESH_M…
442 …*MESH_FACE 6: A: 3 B: 4 C: 56 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 2 *MESH_M…
443 …*MESH_FACE 7: A: 3 B: 56 C: 55 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 2 *MESH_M…
444 …*MESH_FACE 8: A: 4 B: 5 C: 57 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 2 *MESH_M…
445 …*MESH_FACE 9: A: 4 B: 57 C: 56 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 2 *MESH_M…
446 …*MESH_FACE 10: A: 5 B: 6 C: 58 AB: 1 BC: 1 CA: 0 *MESH_SMOOTHING 2 *MESH_M…
447 …*MESH_FACE 11: A: 5 B: 58 C: 57 AB: 0 BC: 1 CA: 1 *MESH_SMOOTHING 2 *MESH_M…
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/share/top/ |
| H A D | refi_aa.dat | 33 torsion_fixed CA N C- CA- 180.000 2.0
68 torsion_fixed CA N C- CA- 180.000 2.0
103 torsion_fixed CA N C- CA- 180.000 2.0
135 torsion_fixed CA N C- CA- 180.000 2.0
162 torsion_fixed CA N C- CA- 180.000 2.0
192 torsion_fixed CA N C- CA- 180.000 2.0
227 torsion_fixed CA N C- CA- 180.000 2.0
262 torsion_fixed CA N C- CA- 180.000 2.0
286 torsion_fixed CA N C- CA- 180.000 2.0
340 torsion_fixed CA N C- CA- 180.000 2.0
[all …]
|