Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes
The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. W...
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| Main Authors: | , |
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| 格式: | Article |
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2018
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| 在線閱讀: | https://repository.li.mahidol.ac.th/handle/123456789/13958 |
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| 機構: | Mahidol University |
| 總結: | The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. We found that the BSSE correction is required for obtaining the reliable interaction energies. The Levenberg-Marquardt algorithm is used for parameters refinement. These new parameters are found to be able to represent QM data better than the original AMBER parameters. Copyright © 2012 American Scientific Publishers. |
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