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Sr. No. | Parameter | Description |
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(1) | “forceConstant” | Constant variable used in calculation |
(2) | “equilibrium distance.” | Distance between two atoms |
(3) | “angleBendTerms [ix5]” | All the four values of angle bend terms according to functional form |
(4) | “coordinates [atomix3]” | , , coordinates of atom stored in array |
(5) | “dihedralAngleTerms [ix7]” | All the four values of dihedral angle terms according to functional form |
(6) | “coordinates [atomix3]” | , , coordinates of atom stored in array |
(7) | “coordinates [atomix3]” | , , coordinates of atom stored in array |
(8) | “nonBondedTerms [ix4]” | All the four values of nonbonded terms according to functional form |
(9) | “coulomb factor.” | It is calculated using permittivity and permittivity scale and a constant value 332 |
(10) | “coordinates [atomix3]” | , , coordinates of atom stored in array |
(11) | “bond length.” | The natural bond length |
(12) | “energy” | The partial value of energy due to bond stretch terms is calculated and stored in it |
(13) | “angleBendTerms [ix5]” | All the four values of angle bend terms according to functional form |
(14) | “coordinates [atomix3]” | , , coordinates of atom stored in array |
(15) | “theta deg” | It is calculated in this function from coordinates |
(16) | “term” | Intermediate value to calculate energy due to angle bend |
(17) | “energy” | The partial value of energy due to angle bend terms is calculated and stored in it |
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