general AMBER force field (GAFF) http://ambermd.org/antechamber/gaff.pdf
Basic Atom Types in GAFF
Special Atom Types in GAFF
EW: electron-withdraw group
Atom type | Description | Atom type | Description |
c c1 c2 c3 ca | sp2 C in C=O, C=S sp1 C sp2 C, aliphatic sp3 C sp2 C, aromatic | o oh os | sp2 O in C=O, COO- sp3 O in hydroxyl group sp3 O in ether and ester |
n n1 n2 n3 n4 na nh no | sp2 N in amide sp1 N sp2 N with 2 subst. readl double bond sp3 N with 3 subst. sp3 N with 4 subst. sp2 N with 3 subst amine N connected to the aromatic rings N in nitro group | s2 sh ss s4 s6 | sp2 S (p=S, C=S etc) sp3 S in thiol group sp3 S in -SR and SS hypervalent S, 3 subst. hypervalent S, 4 subst. |
hc ha hn ho hs hp | H on aliphatic C H on aromatic C H on N H on O H on S H on P | ||
f cl br i | any F any Cl any Br any I | p2 p3 p4 p5 | sp2 P (C=P etc) sp3 P, 3 subst. hypervalent P, 3 subst. hypervalent P, 4 subst. |
Special Atom Types in GAFF
Atom type | Description | Atom type | Description |
h1 h2 h3 h4 h5 | H on aliphatic C with 1 EW group; H on aliphatic C with 2 EW group; H on aliphatic C with 3 EW group; H on aromatic C with 4 EW group; H on aromatic C with 5 EW group; | cc(cd) ce(cf) cp(cq) cu cv cx cy | inner sp2 C in conj. ring systems inner sp2 C in conj. chain systems bridge aromatic C sp2 C in three-memberred rings sp2 C in four-memberred rings sp3 C in three-memberred rings sp3 C in four-memberred rings |
n nb nc(nd) sx sy | aromatic nitrogen inner sp2 N in conj. ring systems inner sp2 N in conj. chain systems conj. S, 3 subst. conj. S, 4 subst. | pb pc(pd) pe(pf) px py | aromatic phosphorus inner sp2 P in conj. ring systems inner sp2 P in conj. chain systems conj. P, 3 subst. conj. P, 4 subst. |
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