Maestro User Manual
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- Appendix B: Atom Types Maestro 10.2 User Manual 425
Appendix B: Atom Types Maestro 10.2 User Manual 425 25 N2 Nitrogen - sp 2
9 N, NR, NP, NH1, NH2 N, NB, NC, N*, N2 26
Nitrogen - sp 3
8 NH3
NT 27 NA United atom NH - sp 3
28 NB United atom NH 2 - sp
3 NH1E
29 NC United atom NH - sp 2
30 ND United atom NH 2 - sp
2 NH2E
31 N4 N + - sp
2 NC2
NA 32 N5 N + - sp 3 39
N3 33 NE United atom NH + - sp 3
34 NF United atom NH 2 +
3
35 NG United atom NH 3 +
3 NH3E
36 NH United atom NH + - sp
2
37 NI United atom NH 2 +
2 NC2E
38 NM N – - sp
3
39 NP N – - sp 2
40 N0 Any nitrogen 41 H1 H-Electroneut(e.g., C,S) 5, 44 HA HC, HS 42 H2 H-O (Neutral) 21, 24 H,HC
HO 43 H3 H-N (Neutral) 23, 28
H,HC H, H2
44 H4 H + (Cation) 48 MM3 (none in MM2) H3 45 H5 H – (Anion) ...
48 H0 Any hydrogen 49 S1 Sulfur 15,17,18 S S, SH 50 SA United atom SH SH1E Table B.1. Atom types and equivalents. (Continued) No. Symbol Description Equivalencies MM2/ MM3 Charmm Amber Appendix B: Atom Types Schrödinger Software Release 2015-2 426 51 SM S – (thiolate anion) 52 S0 Any Sulfur S 53 P3 Phosphorus, trivalent 25 P 54 B2 Boron - sp 2 26 55 B3 Boron - sp 3 27
F0 Fluorine
11 57 Cl Chlorine 12 58 Br Bromine
13 59 I0 Iodine 14 60 Si Silicon
19 61 Du Dummy atom for FEP 62 Z0 Special atom to be defined 63 Lp Lone electron pair LP 64 00 Any atom
0 * 65 Li Li + Li 66 Na Na + SOD Na 67 K0 K + POT K0 68 Rb Rb + Rb 69 Cs Cs + CES
70 Ca Ca +2 CAL
71 Ba Ba +2
72 Mg Mg +2 MG 73 M2 Mn +2
74 M3 Mn +3
75 M4 Mn +4 76 M5 Mn +5
77 M6 Mn +6
No. Symbol Description Equivalencies MM2/ MM3 Charmm Amber Appendix B: Atom Types Maestro 10.2 User Manual 427 78 M7 Mn +7
79 f2 Fe +2
80 f3 Fe +3 81 o2 Co +2
82 o3 Co +3
83 n2 Ni +2 84 n3 Ni +3
85 c1 Cu +
86 c2 Cu +2 87 Zn Zn +2
88 m3 Mo +3
89 m4 Mo +4 90 m5 Mo +5
91 m6 Mo +6
92 Sr Sr +2 93 L0 Lithium neutral 94 M0 Magnesium neutral 95 As Arsenic, pentavalent tetrahedral (e.g. AsO 4 3–
... 100
SP S + 101
S2 Sulfur - sp 2
Cm Cl – CLA 103
B0 Any boron 104 Fm
–
105 Bm Br – 106
Im I – Table B.1. Atom types and equivalents. (Continued) No. Symbol Description Equivalencies MM2/ MM3 Charmm Amber Yüklə 8,42 Mb. Dostları ilə paylaş:
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