| blob | c2e051fb923cb9fcdce3405fdeac6b0b7272882e |
1 [ atomtypes ]
2 ; name at.num mass charge ptype sigma epsilon
3 H0 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
4 Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00
5 C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
6 CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
7 CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
8 CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
9 CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
10 CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
11 CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
12 CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
13 CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
14 CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
15 CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
16 CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
17 C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
18 C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
19 F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
20 H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
21 HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
22 H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
23 H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
24 H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
25 HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
26 H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
27 H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
28 HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
29 HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
30 HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
31 HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
32 I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
33 Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
34 Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
35 IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
36 MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
37 N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
38 NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
39 NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
40 NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
41 N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
42 N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
43 N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
44 O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
45 OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
46 OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
47 OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
48 O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
49 P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
50 S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
51 SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
52 CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
53 FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00
54 K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
55 Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
56 Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
57 ; spc water - use only with spc.itp & settles
58 OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
59 HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
60 Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
61 Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
62 ;tip4p-EW
63 HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
64 OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
65 ; tip4p
66 HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
67 OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
68 ;tip5p
69 HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
70 OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
71 ; dummy defs
72 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
73 MW 0 0.0000 0.0000 D 0.00000e+00 0.00000e+00
74 ; Dummy masses for rigid CH3 and NH3 groups
75 MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
76 MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00