22 1 2 23 1 2 1 145 180.0 24 1 2 1 3 1 145 180.0 25 26 2 1 27 1 2 1 145 180.0 28 2 1 29 1 3 1 145 180.0 30 [GRAPH SOLVENT2 SOLVENT2] 0 Manual ChemNetworks 31 [GRAPH SOLVENT3 SOLVENT3] 0 [GRAPH SOLVENT1 SOLVENT2] 0 32 33 [GRAPH SOLVENT1 SOLVENT3] 0 34 [GRAPH SOLVENT1 SOLUTE1] 1 35 [SOLVENT1 SOLUTE1 CUTOFF] 1 36 1 2 2.70 37 [GRAPH SOLVENT1 SOLUTE2] 0 38 [GRAPH SOLVENT2 SOLVENT3] 0 [GRAPH SOLVENT2 SOLUTE1] 0 39 40 [GRAPH SOLVENT2 SOLUTE2] 0 41 [GRAPH SOLVENT3 SOLUTE1] 0 42 [GRAPH SOLVENT3 SOLUTE2] 0 43 [GRAPH SOLVENT1 SOLVENT2 SOLVENT3] 0 44 [PRINT NUMBER OF NODES] 1 45 [GEODESICS GD] 0 [SOLUTE1 WATER DIPOLE ORIENTATIONS] 1 1 46 47 [SOLUTE2 WATER DIPOLE ORIENTATIONS] 0 48 [SOLVENT WATER DIPOLE ORIENTATIONS] 0 0 0 49 [WATER STRUCTURES] 0 Line 1: Required keyword for the number of major species of interest. Integer value is 1, here, water is the only “solvent”. Line 2: The Uranyl is the in this example. Integer value is 1. “solute” Line 3: Number of atoms in a water molecule is 3. (“solvent 1”) Lines 4 to 6: Atom labels used in the .xyz file for the water, and their position/order numbers next to labels. Here, the water molecule is described as OHH; oxygen is the first, with label “O” and then the hydrogens with the label for both. “H” Line 7: Number of atoms in a uranyl molecule is 3. (“solute 1”)
22 1 2 23 1 2 1 145 180.0 24 1 2 25 1 3 1 145 180.0 26 2 1 27 1 2 1 145 180.0 28 2 1 29 1 3 1 145 180.0 30 [GRAPH SOLVENT2 SOLVENT2] 0 ChemNetworks Manual 31 [GRAPH SOLVENT3 SOLVENT3] 0 32 [GRAPH SOLVENT1 SOLVENT2] 0 33 [GRAPH SOLVENT1 SOLVENT3] 0 34 [GRAPH SOLVENT1 SOLUTE1] 1 35 [SOLVENT1 SOLUTE1 CUTOFF] 1 36 1 2 2.70 37 [GRAPH SOLVENT1 SOLUTE2] 0 38 [GRAPH SOLVENT2 SOLVENT3] 0 39 [GRAPH SOLVENT2 SOLUTE1] 0 40 [GRAPH SOLVENT2 SOLUTE2] 0 41 [GRAPH SOLVENT3 SOLUTE1] 0 42 [GRAPH SOLVENT3 SOLUTE2] 0 43 [GRAPH SOLVENT1 SOLVENT2 SOLVENT3] 0 44 [PRINT NUMBER OF NODES] 1 45 [GEODESICS GD] 0 46 [SOLUTE1 WATER DIPOLE ORIENTATIONS] 1 1 47 [SOLUTE2 WATER DIPOLE ORIENTATIONS] 0 48 [SOLVENT WATER DIPOLE ORIENTATIONS] 0 0 0 49 [WATER STRUCTURES] 0 Line 1: Required keyword for the number of major species of interest. Integer value is 1, here, water is the only “solvent”. Line 2: The Uranyl is the “solute” in this example. Integer value is 1. Line 3: Number of atoms in a water molecule (“solvent 1”) is 3. Lines 4 to 6: Atom labels used in the .xyz file for the water, and their position/order numbers next to labels. Here, the water molecule is described as OHH; oxygen is the first, with label “O” and then the hydrogens with the label “H” for both. Line 7: Number of atoms in a uranyl molecule (“solute 1”) is 3.