import "oplsaa.lt" dmso inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { $atom:C1 $mol @atom:439 0 1.1190 0.0016 0.1744 $atom:S2 $mol @atom:437 0 2.9181 -0.1030 -0.1157 $atom:O3 $mol @atom:438 0 3.1435 1.3816 0.2156 $atom:C4 $mol @atom:439 0 3.3133 -0.6457 1.5817 $atom:H5 $mol @atom:85 0 0.6334 0.4506 -0.7165 $atom:H6 $mol @atom:85 0 0.8792 0.6193 1.0664 $atom:H7 $mol @atom:85 0 0.7099 -1.0199 0.3182 $atom:H8 $mol @atom:85 0 2.9253 -1.6735 1.7387 $atom:H9 $mol @atom:85 0 2.8729 0.0308 2.3452 $atom:H10 $mol @atom:85 0 4.4154 -0.6646 1.7091 } write("Data Bond List") { $bond:C1S2 $atom:C1 $atom:S2 $bond:S2O3 $atom:S2 $atom:O3 $bond:S2C4 $atom:S2 $atom:C4 $bond:C1H5 $atom:C1 $atom:H5 $bond:C1H6 $atom:C1 $atom:H6 $bond:C1H7 $atom:C1 $atom:H7 $bond:C4H8 $atom:C4 $atom:H8 $bond:C4H9 $atom:C4 $atom:H9 $bond:C4H10 $atom:C4 $atom:H10 } } #dmso