Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite-1.0.1/data/atomtyping/GAFFTypes.dat @ 5:e30a41af9d2b
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author | marcel |
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date | Tue, 15 Nov 2011 10:53:16 -0500 |
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cx 6 4 * * [RG3] * cy 6 4 * * [RG4] * c3 6 4 * * * * c 6 3 * * [2DL] (XA1) c 6 3 * * [1DB,0DL] (XA1) c 6 3 * * [3sb] (XA1) cz 6 3 * * * (N3,N3,N3) cp 6 3 * * [AR1,1RG6] (XX[AR1],XX[AR1],XX[AR1]) ca 6 3 * * [AR1] * cc 6 3 * * [sb,db,AR2] (C3(C3)) cc 6 3 * * [sb,db,AR2] (C3(C2)) cc 6 3 * * [sb,db,AR2] (C3(XB2)) cc 6 3 * * [sb,db,AR2] (XB2(XB2)) cc 6 3 * * [sb,db,AR2] (XB2(C2)) cc 6 3 * * [sb,db,AR2] (XB2(C3)) cc 6 3 * * [sb,db,AR2] (C3[sb']) cc 6 3 * * [sb,db,AR2] (XB2[sb']) cc 6 3 * * [sb,db,AR2] (XD3[sb',db]) cc 6 3 * * [sb,db,AR2] (XD4[sb',db]) cc 6 3 * * [sb,db,AR3] (C3(C3)) cc 6 3 * * [sb,db,AR3] (C3(C2)) cc 6 3 * * [sb,db,AR3] (C3(XB2)) cc 6 3 * * [sb,db,AR3] (XB2(XB2)) cc 6 3 * * [sb,db,AR3] (XB2(C2)) cc 6 3 * * [sb,db,AR3] (XB2(C3)) cc 6 3 * * [sb,db,AR3] (C3[sb']) cc 6 3 * * [sb,db,AR3] (XB2[sb']) cc 6 3 * * [sb,db,AR3] (XD3[sb',db]) cc 6 3 * * [sb,db,AR3] (XD4[sb',db]) ce 6 3 * * [sb,db] (C3[SB']) ce 6 3 * * [sb,db] (C2[SB']) ce 6 3 * * [sb,db] (XB2[SB']) ce 6 3 * * [sb,db] (XD3[SB',db]) ce 6 3 * * [sb,db] (XD4[SB',db]) cu 6 3 * * [RG3] * cv 6 3 * * [RG4] * c2 6 3 * * * * cg 6 2 * * [sb,tb] (C2[SB']) cg 6 2 * * [sb,tb] (C3[SB']) cg 6 2 * * [sb,tb] (N1[SB']) cg 6 2 * * [sb,tb] (XB2[SB']) c1 6 2 * * * * c1 6 1 * * * * hn 1 1 * * * (N) ho 1 1 * * * (O) hs 1 1 * * * (S) hp 1 1 * * * (P) hx 1 1 * * * (C(N4)) hw 1 1 * * * (O(H1)) h3 1 1 * 3 * (C4) h2 1 1 * 2 * (C4) h1 1 1 * 1 * (C4) hc 1 1 * * * (C4) h5 1 1 * 2 * (C3) h4 1 1 * 1 * (C3) ha 1 1 * * * * f 9 -1 * * * * cl 17 -1 * * * * br 35 -1 * * * * i 53 -1 * * * * pc 15 2 * * [sb,db,AR2] (C3(C3)) pc 15 2 * * [sb,db,AR2] (C3(C2)) pc 15 2 * * [sb,db,AR2] (C3(XB2)) pc 15 2 * * [sb,db,AR2] (XB2(C3)) pc 15 2 * * [sb,db,AR2] (XB2(C2)) pc 15 2 * * [sb,db,AR2] (XB2(XB2)) pc 15 2 * * [sb,db,AR2] (C3[sb']) pc 15 2 * * [sb,db,AR2] (C2[sb']) pc 15 2 * * [sb,db,AR2] (XB2[sb']) pc 15 2 * * [sb,db,AR2] (XD3[sb',db]) pc 15 2 * * [sb,db,AR2] (XD4[sb',db]) pc 15 2 * * [sb,db,AR3] (C3(C3)) pc 15 2 * * [sb,db,AR3] (C3(C2)) pc 15 2 * * [sb,db,AR3] (C3(XB2)) pc 15 2 * * [sb,db,AR3] (XB2(C3)) pc 15 2 * * [sb,db,AR3] (XB2(C2)) pc 15 2 * * [sb,db,AR3] (XB2(XB2)) pc 15 2 * * [sb,db,AR3] (C3[sb']) pc 15 2 * * [sb,db,AR3] (C2[sb']) pc 15 2 * * [sb,db,AR3] (XB2[sb']) pc 15 2 * * [sb,db,AR3] (XD3[sb',db]) pc 15 2 * * [sb,db,AR3] (XD4[sb',db]) pb 15 2 * * [AR1] * pe 15 2 * * [sb,db] (C3[sb']) pe 15 2 * * [sb,db] (C2[SB']) pe 15 2 * * [sb,db] (XA1[SB']) pe 15 2 * * [sb,db] (XB2[SB']) pe 15 2 * * [sb,db] (XD3[SB',DB]) pe 15 2 * * [sb,db] (XD4[SB',DB]) p2 15 2 * * * * p2 15 1 * * * * px 15 3 * * [db] (XB2[sb']) px 15 3 * * [db] (C3[sb']) px 15 3 * * [db] (XD3[sb',db]) px 15 3 * * [db] (XD4[sb',db]) p4 15 3 * * [db] (XA1) p3 15 3 * * * * py 15 4 * * [db] (XB2[sb']) py 15 4 * * [db] (C3[sb']) py 15 4 * * [db] (XD3[sb',db]) py 15 4 * * [db] (XD4[sb',db]) p5 15 4 * * * * p5 15 5 * * * * p5 15 6 * * * * n 7 3 * * * (C3(XA1)) n4 7 4 * * * * no 7 3 * * * (O1,O1) na 7 3 * * [AR1.AR2.AR3] * nh 7 3 * * * (XX[AR1.AR2.AR3]) nh 7 3 * * * (C3[DB]) nh 7 3 * * * (N2[DB]) nh 7 3 * * * (P2[DB]) n3 7 3 * * * * nb 7 2 * * [AR1] * nc 7 2 * * [sb,db,AR2] (C3(C3)) nc 7 2 * * [sb,db,AR2] (C3(C2)) nc 7 2 * * [sb,db,AR2] (C3(XB2)) nc 7 2 * * [sb,db,AR2] (XB2(C3)) nc 7 2 * * [sb,db,AR2] (XB2(C2)) nc 7 2 * * [sb,db,AR2] (XB2(XB2)) nc 7 2 * * [sb,db,AR2] (C3[sb']) nc 7 2 * * [sb,db,AR2] (XB2[sb']) nc 7 2 * * [sb,db,AR2] (XD3[sb',db]) nc 7 2 * * [sb,db,AR2] (XD4[sb',db]) nc 7 2 * * [sb,db,AR3] (C3(C3)) nc 7 2 * * [sb,db,AR3] (C3(C2)) nc 7 2 * * [sb,db,AR3] (C3(XB2)) nc 7 2 * * [sb,db,AR3] (XB2(C3)) nc 7 2 * * [sb,db,AR3] (XB2(C2)) nc 7 2 * * [sb,db,AR3] (XB2(XB2)) nc 7 2 * * [sb,db,AR3] (C3[sb']) nc 7 2 * * [sb,db,AR3] (XB2[sb']) nc 7 2 * * [sb,db,AR3] (XD3[sb',db]) nc 7 2 * * [sb,db,AR3] (XD4[sb',db]) ne 7 2 * * [sb,db] (C2[SB']) ne 7 2 * * [sb,db] (C3[SB']) ne 7 2 * * [sb,db] (XA1[SB']) ne 7 2 * * [sb,db] (XB2[SB']) ne 7 2 * * [sb,db] (XD3[SB',db]) ne 7 2 * * [sb,db] (XD4[SB',db]) n1 7 2 * * [2db] * n1 7 2 * * [tb,sb] * n2 7 2 * * * * n1 7 1 * * * * o 8 1 * * * * oh 8 2 1 * * * oh 8 2 2 * * * oh 8 3 1 * * * oh 8 3 2 * * * oh 8 3 3 * * * os 8 2 * * * * os 8 3 * * * * os 8 -1 * * * * s 16 1 * * * * s2 16 2 * * [DB] * s2 16 2 * * [TB] * sh 16 2 1 * * * sh 16 2 2 * * * ss 16 2 * * * * sx 16 3 * * [db] (XB2[sb']) sx 16 3 * * [db] (C3[sb']) sx 16 3 * * [db] (XD3[sb',db]) sx 16 3 * * [db] (XD4[sb',db]) s4 16 3 * * * * sy 16 4 * * [db] (XB2[sb']) sy 16 4 * * [db] (C3[sb']) sy 16 4 * * [db] (XD3[sb',db]) sy 16 4 * * [db] (XD4[sb',db]) s6 16 4 * * * * s6 16 5 * * * * s6 16 6 * * * * Li 3 -1 * * * * Be 4 -1 * * * * B 5 -1 * * * * Na 11 -1 * * * * Mg 12 -1 * * * * Al 13 -1 * * * * Si 14 -1 * * * * K 19 -1 * * * * Ca 20 -1 * * * * Sr 38 -1 * * * * Ba 56 -1 * * * * Sc 21 -1 * * * * Ti 22 -1 * * * * V 23 -1 * * * * Cr 24 -1 * * * * Mn 25 -1 * * * * Fe 26 -1 * * * * Co 27 -1 * * * * Ni 28 -1 * * * * Cu 29 -1 * * * * Zn 30 -1 * * * * Ga 31 -1 * * * * Ge 32 -1 * * * * As 33 -1 * * * * Se 34 -1 * * * * Ru 44 -1 * * * * Rh 45 -1 * * * * Pd 46 -1 * * * * Ag 47 -1 * * * * Cd 48 -1 * * * * Pt 78 -1 * * * * Au 79 -1 * * * * Hg 80 -1 * * * * Tl 81 -1 * * * * Pb 82 -1 * * * * lp 0 1 * * * * DU -1 -1 * * * *