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; ########################################################################
; # #
; # ffamber ports for GROMACS 3.3.1 - August 2007 #
; # Eric J. Sorin - CSU Long Beach, Dept. of Chem & Biochem #
; # With significant contributions from Sanghyun Park and Jory Z. Ruscio #
; # Please cite: Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. #
; # For additional information, tools, and updates #
; # please consult http://chemistry.csulb.edu/ffamber/ #
; # #
; ########################################################################
[ atomtypes ]
; name bond_type mass charge ptype sigma epsilon
amber99_0 H0 0.0000 0.0000 A 2.47135e-01 6.56888e-02
amber99_1 BR 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_2 C 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_3 CA 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_4 CB 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_5 CC 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_6 CK 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_7 CM 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_8 CN 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_9 CQ 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_10 CR 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_11 CT 0.0000 0.0000 A 3.39967e-01 4.57730e-01
amber99_12 CV 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_13 CW 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_14 C* 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_15 Ca 0.0000 0.0000 A 3.05240e-01 1.92376e+00
amber99_16 F 0.0000 0.0000 A 3.11815e-01 2.55224e-01
amber99_17 H 0.0000 0.0000 A 1.06908e-01 6.56888e-02
amber99_18 HC 0.0000 0.0000 A 2.64953e-01 6.56888e-02
amber99_19 H1 0.0000 0.0000 A 2.47135e-01 6.56888e-02
amber99_20 H2 0.0000 0.0000 A 2.29317e-01 6.56888e-02
amber99_21 H3 0.0000 0.0000 A 2.11499e-01 6.56888e-02
amber99_22 HA 0.0000 0.0000 A 2.59964e-01 6.27600e-02
amber99_23 H4 0.0000 0.0000 A 2.51055e-01 6.27600e-02
amber99_24 H5 0.0000 0.0000 A 2.42146e-01 6.27600e-02
amber99_25 HO 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_26 HS 0.0000 0.0000 A 1.06908e-01 6.56888e-02
amber99_27 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_28 HP 0.0000 0.0000 A 1.95998e-01 6.56888e-02
amber99_29 I 0.0000 0.0000 A 4.18722e-01 1.67360e+00
amber99_30 Cl 0.0000 0.0000 A 4.40104e-01 4.18400e-01
amber99_31 Na 0.0000 0.0000 A 3.32840e-01 1.15897e-02
amber99_32 IB 0.0000 0.0000 A 8.90899e-01 4.18400e-01
amber99_33 Mg 0.0000 0.0000 A 1.41225e-01 3.74342e+00
amber99_34 N 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_35 NA 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_36 NB 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_37 NC 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_38 N2 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_39 N3 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_40 N* 0.0000 0.0000 A 3.25000e-01 7.11280e-01
amber99_41 O 0.0000 0.0000 A 2.95992e-01 8.78640e-01
amber99_42 OW 0.0000 0.0000 A 3.15061e-01 6.36386e-01
amber99_43 OH 0.0000 0.0000 A 3.06647e-01 8.80314e-01
amber99_44 OS 0.0000 0.0000 A 3.00001e-01 7.11280e-01
amber99_45 O2 0.0000 0.0000 A 2.95992e-01 8.78640e-01
amber99_46 P 0.0000 0.0000 A 3.74177e-01 8.36800e-01
amber99_47 S 0.0000 0.0000 A 3.56359e-01 1.04600e+00
amber99_48 SH 0.0000 0.0000 A 3.56359e-01 1.04600e+00
amber99_49 CU 0.0000 0.0000 A 3.39967e-01 3.59824e-01
amber99_50 FE 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_51 K 0.0000 0.0000 A 4.73602e-01 1.37235e-03
amber99_52 Rb 0.0000 0.0000 A 5.26699e-01 7.11280e-04
amber99_53 Cs 0.0000 0.0000 A 6.04920e-01 3.37230e-04
; spc water - use only with spc.itp & settles
amber99_54 OW 0.0000 0.0000 A 3.16557e-01 6.50629e-01
amber99_55 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_56 Li 0.0000 0.0000 A 2.02590e-01 7.65672e-02
amber99_57 Zn 0.0000 0.0000 A 1.95998e-01 5.23000e-02
amber99_58 Sr 0.0000 0.0000 A 3.10247e-01 4.94658e-01
amber99_59 Ba 0.0000 0.0000 A 3.78472e-01 1.97050e-01
;tip4p-EW
amber99_60 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_61 OW 0.0000 0.0000 A 3.16435e-01 6.80946e-01
; tip4p
amber99_62 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_63 OW 0.0000 0.0000 A 3.15365e-01 6.48520e-01
;tip5p
amber99_64 HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
amber99_65 OW 0.0000 0.0000 A 3.12000e-01 6.69440e-01
;tip3p heavy
amber99_66 HW 4.0320 0.0000 A 0.00000e+00 0.00000e+00
amber99_67 OW 9.9520 0.0000 A 3.15061e-01 6.36386e-01
; dummy defs
; MW=Dummy mass for tip4p/EW/5p water extra point charge
MW MW 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MNH3 MNH3 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MNH2 MNH2 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MCH3A MCH3A 0.0000 0.0000 A 0.00000e+00 0.00000e+00
MCH3B MCH3B 0.0000 0.0000 A 0.00000e+00 0.00000e+00
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