GAFF各原子符号所代表的含义(中英文对照表)
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### 翻译说明
1. 杂化类型标注:统一采用“sp杂化×”“sp²杂化×”“sp³杂化×”的规范表述,符合化学专业术语习惯。
2. 基团命名:如“carbonyl group”译为“羰基”、“hydroxyl group”译为“羟基”,均为国内通用命名。
3. 重复标注处理:“identical to ××”直接译为“(与××相同)”,简洁明确。
4. 特殊结构说明:括号内补充具体化合物示例(如PH₃、O=P(OH)₃),保留原化学表达式格式。
5. 吸电子基团:“electrwd. group”缩写展开为“吸电子基团”,符合化学语境。
#符号 原子量 参数值 英文/中文名称及说明
c 12.01 0.616 Sp2 C carbonyl group **羰基中的sp²杂化碳**
c1 12.01 0.360 Sp C **sp杂化碳**
c2 12.01 0.360 Sp2 C **sp²杂化碳**
c3 12.01 0.878 Sp3 C **sp³杂化碳**
ca 12.01 0.360 Sp2 C in pure aromatic systems **纯芳香体系中的sp²杂化碳**
cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. **联苯体系中连接两个环的桥头sp²杂化碳**
cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp **联苯体系中连接两个环的桥头sp²杂化碳(与cp相同)**
cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems **非纯芳香体系中的sp²杂化碳**
cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc **非纯芳香体系中的sp²杂化碳(与cc相同)**
ce 12.01 0.360 Inner Sp2 carbons in conjugated systems **共轭体系中的内sp²杂化碳**
cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce **共轭体系中的内sp²杂化碳(与ce相同)**
cg 12.01 0.360 Inner Sp carbons in conjugated systems **共轭体系中的内sp杂化碳**
ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg **共轭体系中的内sp杂化碳(与cg相同)**
cx 12.01 0.360 Sp3 carbons in triangle systems **三元环体系中的sp³杂化碳**
cy 12.01 0.360 Sp3 carbons in square systems **四元环体系中的sp³杂化碳**
cu 12.01 0.360 Sp2 carbons in triangle systems **三元环体系中的sp²杂化碳**
cv 12.01 0.360 Sp2 carbons in square systems **四元环体系中的sp²杂化碳**
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h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group **与连有1个吸电子基团的脂肪族碳相连的氢**
h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group **与连有2个吸电子基团的脂肪族碳相连的氢**
h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group **与连有3个吸电子基团的脂肪族碳相连的氢**
h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group **与连有1个吸电子基团的非sp³杂化碳相连的氢**
h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group **与连有2个吸电子基团的非sp³杂化碳相连的氢**
ha 1.008 0.135 H bonded to aromatic carbon **与芳香族碳相连的氢**
hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group **与无吸电子基团的脂肪族碳相连的氢**
hn 1.008 0.161 H bonded to nitrogen atoms **与氮原子相连的氢**
ho 1.008 0.135 Hydroxyl group **羟基**
hp 1.008 0.135 H bonded to phosphate **与磷酸基相连的氢**
hs 1.008 0.135 Hydrogen bonded to sulphur **与硫相连的氢**
HW 1.008 0.135 Hydrogen in water **水中的氢**
hx 1.008 0.135 H bonded to C next to positively charged group **与带正电基团相邻的碳相连的氢**
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f 19.00 0.320 Fluorine **氟**
cl 35.45 1.910 Chlorine **氯**
br 79.90 2.880 Bromine **溴**
i 126.9 4.690 Iodine **碘**
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n 14.01 0.530 Sp2 nitrogen in amide groups **酰胺基团中的sp²杂化氮**
n1 14.01 0.530 Sp N **sp杂化氮**
n2 14.01 0.530 aliphatic Sp2 N with two connected atoms **连有两个原子的脂肪族sp²杂化氮**
n3 14.01 0.530 Sp3 N with three connected atoms **连有三个原子的sp³杂化氮**
n4 14.01 0.530 Sp3 N with four connected atoms **连有四个原子的sp³杂化氮**
na 14.01 0.530 Sp2 N with three connected atoms **连有三个原子的sp²杂化氮**
nb 14.01 0.530 Sp2 N in pure aromatic systems **纯芳香体系中的sp²杂化氮**
nc 14.01 0.530 Sp2 N in non-pure aromatic systems **非纯芳香体系中的sp²杂化氮**
nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc **非纯芳香体系中的sp²杂化氮(与nc相同)**
ne 14.01 0.530 Inner Sp2 N in conjugated systems **共轭体系中的内sp²杂化氮**
nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne **共轭体系中的内sp²杂化氮(与ne相同)**
nh 14.01 0.530 Amine N connected one or more aromatic rings **连接一个或多个芳香环的胺氮**
no 14.01 0.530 Nitro N **硝基氮**
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o 16.00 0.434 Oxygen with one connected atom **连有一个原子的氧**
oh 16.00 0.465 Oxygen in hydroxyl group **羟基中的氧**
os 16.00 0.465 Ether and ester oxygen **醚和酯中的氧**
OW 16.00 0.465 Oxygen in water **水中的氧**
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p2 30.97 1.538 Phosphate with two connected atoms **连有两个原子的磷酸基**
p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 **连有三个原子的磷酸基(如PH₃)**
p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 **连有三个原子的磷酸基(如O=P(CH₃)₂)**
p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 **连有四个原子的磷酸基(如O=P(OH)₃)**
pb 30.97 1.538 Sp2 P in pure aromatic systems **纯芳香体系中的sp²杂化磷**
pc 30.97 1.538 Sp2 P in non-pure aromatic systems **非纯芳香体系中的sp²杂化磷**
pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc **非纯芳香体系中的sp²杂化磷(与pc相同)**
pe 30.97 1.538 Inner Sp2 P in conjugated systems **共轭体系中的内sp²杂化磷**
pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe **共轭体系中的内sp²杂化磷(与pe相同)**
px 30.97 1.538 Special p4 in conjugated systems **共轭体系中的特殊p4型磷**
py 30.97 1.538 Special p5 in conjugated systems **共轭体系中的特殊p5型磷**
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s 32.06 2.900 S with one connected atom **连有一个原子的硫**
s2 32.06 2.900 S with two connected atom, involved at least one double **连有两个原子的硫(至少含一个双键)**
s4 32.06 2.900 S with three connected atoms **连有三个原子的硫**
s6 32.06 2.900 S with four connected atoms **连有四个原子的硫**
sh 32.06 2.900 Sp3 S connected with hydrogen **与氢相连的sp³杂化硫**
ss 32.06 2.900 Sp3 S in thio-ester and thio-ether **硫酯和硫醚中的sp³杂化硫**
sx 32.06 2.900 Special s4 in conjugated systems **共轭体系中的特殊s4型硫**
sy 32.06 2.900 Special s6 in conjugated systems **共轭体系中的特殊s6型硫**
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