C372_L2_geopt - Molecular Modeling Molecular Modeling...

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Unformatted text preview: Molecular Modeling: Molecular Modeling: Geometry Optimization Geometry Optimization C372 C372 Introduction to Cheminformatics II Introduction to Cheminformatics II Kelsey Forsythe Kelsey Forsythe Geometry Optimization Geometry Optimization Le Chatliers’ Principle Le Chatliers’ Principle The optimum geometry is the geometry which The optimum geometry is the geometry which minimizes the strain on a given system. Any minimizes the strain on a given system. Any perturbation from this geometry will induce the perturbation from this geometry will induce the system to change so as to reduce this system to change so as to reduce this perturbation unless prevented by external forces perturbation unless prevented by external forces Mathematical Surface Reflects This Principle!! 8.35E-28 8.77567E+14 20568787140 2.03098E-18 1.05374E-18 8.35E-28 8.77567E+14 20568787140 1.77569E-18 9.66155E-19 8.35E-28 8.77567E+14 20568787140 1.54682E-18 8.82365E-19 8.35E-28 8.77567E+14 20568787140 1.34201E-18 8.02375E-19 8.35E-28 8.77567E+14 20568787140 1.15913E-18 7.26185E-19 8.35E-28 8.77567E+14 20568787140 9.96207E-19 6.53795E-19 8.35E-28 8.77567E+14 20568787140 8.51451E-19 5.85205E-19 8.35E-28 8.77567E+14 20568787140 7.23209E-19 5.20415E-19 8.35E-28 8.77567E+14 20568787140 6.09973E-19 4.59425E-19 8.35E-28 8.77567E+14 20568787140 5.10362E-19 4.02235E-19 8.35E-28 8.77567E+14 20568787140 4.2311E-19 3.48845E-19 8.35E-28 8.77567E+14 20568787140 3.47061E-19 2.99255E-19 8.35E-28 8.77567E+14 20568787140 2.81155E-19 2.53465E-192....
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This note was uploaded on 06/28/2011 for the course C 372 taught by Professor Yoonsuplee during the Spring '11 term at Korea Advanced Institute of Science and Technology.

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C372_L2_geopt - Molecular Modeling Molecular Modeling...

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