Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite/data/atomtyping/AMBERTypes.dat @ 0:8ce0411aaeb3
Uploaded CADDSuite version 0.94
author | marcel |
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date | Sun, 26 Jun 2011 14:01:09 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/atomtyping/AMBERTypes.dat Sun Jun 26 14:01:09 2011 -0400 @@ -0,0 +1,61 @@ +CT 6 4 * * * * +C 6 3 * * * (XA1) +CN 6 3 * * [RG5,RG6,AR1.AR2.AR3] (C3,C3,N3(H)) +CB 6 3 * * [RG5,RG6,AR1.AR2.AR3] * +CR 6 3 * * [RG5,AR1.AR2.AR3] (N3,N3) +CR 6 3 * * [RG5,AR1.AR2.AR3] (N2,N3(H)) +CK 6 3 * * [RG5,AR1.AR2.AR3] (N2,N3) +CC 6 3 0 * [RG5,AR1.AR2.AR3] (C3,N3(C3,H)) +CC 6 3 0 * [RG5,AR1.AR2.AR3] (C3,N2(C3)) +CW 6 3 * * [RG5,AR1.AR2.AR3] (C3,N3(H)) +CV 6 3 * * [RG5,AR1.AR2.AR3] (C3,N2) +C* 6 3 * * [RG5,AR1.AR2.AR3] (C3,C3) +CQ 6 3 * * [RG6,AR1.AR2.AR3] (N2,N2) +CM 6 3 * * [RG6,AR1.AR2.AR3] (C3,C3(N2(C3(N3(C3))))) +CM 6 3 * * [RG6,AR1.AR2.AR3] (C3,C3(N3(C3(N3(C3))))) +CM 6 3 * * [RG6,AR1.AR2.AR3] (C3,N3(C3(N2(C3(C3))))) +CM 6 3 * * [RG6,AR1.AR2.AR3] (N3,C3(C3(N3(C3(N3))))) +CA 6 3 * * [AR1.AR2.AR3] * +CD 6 3 * * * (C3,C3) +CM 6 3 * * * * +CZ 6 2 * * * * +H 1 1 * * * (N) +HS 1 1 * * * (S) +HP 1 1 * * * (C(N4)) +HW 1 1 * * * (O(H1)) +HO 1 1 * * * (O) +H1 1 1 * 1 * (C4) +H2 1 1 * 2 * (C4) +H3 1 1 * 3 * (C4) +HC 1 1 * * * (C4) +H4 1 1 * 1 * (XX[AR1.AR2.AR3]) +H5 1 1 * 2 * (XX[AR1.AR2.AR3]) +HA 1 1 * * * (XX[AR1.AR2.AR3]) +F 9 1 * * * * +Cl 17 1 * * * * +Br 35 1 * * * * +I 53 1 * * * * +N1 7 1 * * * * +NB 7 2 * * [RG5,AR1.AR2.AR3] * +NC 7 2 * * [RG6,AR1.AR2.AR3] * +N2 7 -1 * * * (C3(N3,N3)) +NO 7 -1 * * * (O1,O1) +NA 7 3 1 * [RG5.RG6,AR1.AR2.AR3] * +N2 7 3 * * [NR] (XX[AR1.AR2.AR3]) +N* 7 3 * * [AR1.AR2.AR3] * +N 7 3 * * * (C3(XA1)) +NT 7 3 * * * * +N3 7 4 * * * * +O2 8 1 * * * (C(O1)) +O2 8 1 * * * (P) +O 8 1 * * * (C) +O 8 1 * * * (S) +OH 8 2 1 * * * +OW 8 2 2 * * * +OS 8 2 * * * * +SH 16 2 1 * * * +SH 16 2 2 * * * +S 16 2 * * * * +SO 16 4 * * * * +LP 0 -1 * * * * +DU -1 -1 * * * *