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Discover报错 已有2人参与
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进行优化时总是报错，求大神解释为什么，分配了力场的 无标题.jpg |
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月只蓝: 金币+1, 感谢指导！ 2014-03-19 20:23:37
感谢参与，应助指数 +1
月只蓝: 金币+1, 感谢指导！ 2014-03-19 20:23:37
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参见：MS help—tutorials—discover tutorials： Forcefield typing in metal oxides 该help文档有针对此问题解释： Forcefield typing uses predefined rules to assign a type to each atom in the structure. For example, a carbon atom in a benzene ring has a different forcefield type to that of one in an alkyl chain, as it will have different preferred geometric and energetic properties associated with it. When atoms are forcefield typed, the carbon atom in the benzene ring will be classified as c3a, whereas that in the chain will be c4. Typing the atoms allows the correct forcefield parameters to be used in determining the energies and forces for your particular system. Usually, forcefield typing is performed automatically by Discover using the general rules of the typing engine, so manual forcefield typing is not required. However, in certain cases, one has to forcefield type the atoms manually to ensure they are set correctly. In the case of ionic structures such as metal oxides, the bonds between the metal and the oxygen atoms are primarily ionic. This means that the concept of a covalent bond is not applicable to these structures and the bond must be deleted for the calculation to proceed. Conversely, the atoms must be bonded so that the forcefield typing engine can detect the environment of the atoms to predict the typing correctly. In these situations, you should use the typing engine in Discover to type the atoms and then remove the bonds before any calculations can be performed. Otherwise, Discover will look for bond parameters which do not exist. |
3楼2014-03-19 20:25:48
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