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model_qualitative_class [2012/07/03 05:52] niki |
model_qualitative_class [2014/01/25 04:45] (current) |
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| In the case of (2.) we are acting in the usual way. Having some experience we can be parameterized 2-3 substances per day. | In the case of (2.) we are acting in the usual way. Having some experience we can be parameterized 2-3 substances per day. | ||
| - | In case (1.), We can save on electrostatics calculations, taking a smaller basis. If we want to stay within the //ab initio// calculations (which is desirable), we can use the //MINI// bases set. Parameterization of the valence interactions can be waived. Instead, we can use some universal force field, for example [[DREIDING]] or [[UFF]]. The [[Abalone]] program can use the DREIDING like force field. Of course, this will worsen the quality of the calculations, but not much. The exact value of the parameters of the valence interactions is generally less significant than the non-valent. | + | In case (1.), We can save on electrostatics calculations, taking a smaller basis. If we want to stay within the //ab initio// calculations (which is desirable), we can use the //MINI// basis set. Parameterization of the valence interactions can be waived. Instead, we can use some universal force field, for example [[DREIDING]] or [[UFF]]. The [[Abalone]] program can use the DREIDING like force field. Of course, this will worsen the quality of the calculations, but not much. The exact value of the parameters of the valence interactions is generally less significant than the non-valent. |
| In the case of (3.) it is desirable to calculate the electrostatics as carefully as possible. | In the case of (3.) it is desirable to calculate the electrostatics as carefully as possible. | ||