Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.5/data/atomtyping/GAFFTypes.dat @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:13:59 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/atomtyping/GAFFTypes.dat Tue Jul 24 11:13:59 2012 -0400 @@ -0,0 +1,208 @@ +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 * * * *