| 1 |
#ifndef __ALKANES_MD__ |
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#define __ALKANES_MD__ |
| 3 |
|
| 4 |
molecule{ |
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name = "methane"; |
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nAtoms = 1; |
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atom[0]{ |
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type="CH4"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "ethane"; |
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nAtoms = 2; |
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atom[0]{ |
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type = "CH3"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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atom[1]{ |
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type = "CH3"; |
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position( 0.0, 1.54, 0.0 ); |
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} |
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|
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nBonds = 1; |
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bond[0]{ |
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members( 0, 1 ); |
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} |
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} |
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|
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molecule{ |
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name = "ethane2"; |
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nAtoms = 2; |
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atom[0]{ |
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type = "CH3"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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atom[1]{ |
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type = "CH3"; |
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position( 0.0, 1.54, 0.0 ); |
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} |
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|
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nBonds = 1; |
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bond[0]{ |
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members( 0, 1 ); |
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} |
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} |
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|
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|
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|
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molecule{ |
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|
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name = "propane"; |
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nAtoms = 3; |
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|
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atom[0]{ |
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type = "CH3"; |
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position( -0.626, 1.407, 0.0 ); |
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} |
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|
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atom[1]{ |
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type = "CH2"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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|
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atom[2]{ |
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type = "CH3"; |
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position( 1.54, 0.0, 0.0 ); |
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} |
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|
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nBonds = 2; |
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|
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bond[0]{ |
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members( 0, 1 ); |
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} |
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|
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bond[1]{ |
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members( 1, 2 ); |
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} |
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|
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nBends = 1; |
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bend[0]{ |
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members( 0, 1, 2 ); |
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} |
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} |
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|
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molecule{ |
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|
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name = "butane"; |
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nAtoms = 4; |
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|
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atom[0]{ |
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type = "CH3"; |
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position( -0.626, 1.407, 0.0 ); |
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} |
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|
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atom[1]{ |
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type = "CH2"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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|
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atom[2]{ |
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type = "CH2"; |
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position( 1.54, 0.0, 0.0 ); |
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} |
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|
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atom[3]{ |
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type = "CH3"; |
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position( 2.166, -1.407, 0.0 ); |
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} |
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|
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|
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nBonds = 3; |
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|
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bond[0]{ |
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members( 0, 1 ); |
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} |
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|
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bond[1]{ |
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members( 1, 2 ); |
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} |
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|
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bond[2]{ |
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members( 2, 3 ); |
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} |
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|
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nBends = 2; |
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bend[0]{ |
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members( 0, 1, 2 ); |
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} |
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|
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bend[1]{ |
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members( 1, 2, 3 ); |
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} |
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|
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nTorsions = 1; |
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torsion[0]{ |
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members( 0, 1, 2, 3 ); |
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} |
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} |
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|
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molecule{ |
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|
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name = "pentane"; |
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nAtoms = 5; |
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|
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atom[0]{ |
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type = "CH3"; |
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position( -0.626, 1.407, 0.0 ); |
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} |
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|
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atom[1]{ |
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type = "CH2"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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|
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atom[2]{ |
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type = "CH2"; |
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position( 1.54, 0.0, 0.0 ); |
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} |
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|
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atom[3]{ |
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type = "CH2"; |
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position( 2.166, -1.407, 0.0 ); |
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} |
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|
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atom[4]{ |
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type = "CH3"; |
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position( 3.706, -1.407, 0.0 ); |
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} |
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|
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|
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nBonds = 4; |
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|
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bond[0]{ |
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members( 0, 1 ); |
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} |
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|
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bond[1]{ |
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members( 1, 2 ); |
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} |
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|
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bond[2]{ |
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members( 2, 3 ); |
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} |
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|
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bond[3]{ |
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members( 3, 4 ); |
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} |
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|
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nBends = 3; |
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bend[0]{ |
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members( 0, 1, 2 ); |
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} |
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|
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bend[1]{ |
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members( 1, 2, 3 ); |
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} |
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|
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bend[2]{ |
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members( 2, 3, 4 ); |
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} |
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|
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nTorsions = 2; |
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torsion[0]{ |
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members( 0, 1, 2, 3 ); |
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} |
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|
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torsion[1]{ |
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members( 1, 2, 3, 4 ); |
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} |
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} |
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|
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molecule{ |
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|
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name = "pseudoButane"; |
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nAtoms = 4; |
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|
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atom[0]{ |
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type = "CH3"; |
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position( -0.626, 1.407, 0.0 ); |
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} |
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|
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atom[1]{ |
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type = "CH2"; |
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position( 0.0, 0.0, 0.0 ); |
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} |
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|
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atom[2]{ |
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type = "CH2"; |
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position( 1.54, 0.0, 0.0 ); |
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} |
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|
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atom[3]{ |
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type = "CH3"; |
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position( 2.166, -1.407, 0.0 ); |
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} |
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|
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|
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nBonds = 3; |
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|
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bond[0]{ |
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members( 0, 1 ); |
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} |
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|
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bond[1]{ |
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members( 1, 2 ); |
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} |
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|
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bond[2]{ |
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members( 2, 3 ); |
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} |
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|
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nBends = 2; |
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bend[0]{ |
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members( 0, 1, 2 ); |
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} |
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|
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bend[1]{ |
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members( 1, 2, 3 ); |
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} |
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|
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nTorsions = 1; |
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torsion[0]{ |
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members( 0, 1, 2, 3 ); |
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} |
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|
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nRigidBodies = 4; |
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rigidBody[0]{ |
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nMembers = 1; |
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members(0); |
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} |
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rigidBody[1]{ |
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nMembers = 1; |
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members(1); |
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} |
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|
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rigidBody[2]{ |
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nMembers = 1; |
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members(2); |
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} |
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|
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rigidBody[3]{ |
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nMembers = 1; |
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members(3); |
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} |
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|
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|
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} |
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#endif |
