%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:47 %FLAG TITLE %FORMAT(20a4) dimethyl_disulfide@0 %FLAG POINTERS %FORMAT(10I8) 10 3 6 3 12 2 6 2 0 0 32 1 3 2 2 3 3 3 3 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 S1 S2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -8.58270330E-01 -8.58270330E-01 -1.73111850E+00 -1.73111850E+00 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 3.20600000E+01 3.20600000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 5 7 6 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.25800000E+02 3.35900000E+02 1.61700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.82100000E+00 1.09300000E+00 2.05000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.98000000E+01 4.24000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.83085117E+00 1.90834382E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.50000000E+00 6.00000000E-01 3.33333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 2.09861767E+06 4.19430400E+06 6.78771368E+04 1.42791446E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.17824605E+03 2.04800000E+03 1.06076943E+02 1.89165096E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 0 18 2 3 21 2 3 24 2 3 27 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 12 2 6 0 15 2 6 0 18 2 9 3 21 2 9 3 24 2 9 3 27 2 12 0 15 3 12 0 18 3 15 0 18 3 21 3 24 3 21 3 27 3 24 3 27 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 3 9 6 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 9 3 21 3 6 9 3 24 3 6 9 3 27 3 12 0 6 9 3 15 0 6 9 3 18 0 6 9 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 3 1 0 6 -9 3 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 8 9 10 4 5 6 7 8 9 10 5 6 7 8 9 10 6 7 7 0 9 10 10 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 ss ss h1 h1 h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.80000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 9.60000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01