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whqiaoling銀蟲 (初入文壇)
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[求助]
CASTEP計算電荷密度和差分電荷密度 已有5人參與
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| 請問用castep計算電荷密度和差分電荷密度時出現(xiàn)提示“Density difference calculation from sets of atoms requires at least one set that has DensityDifference as part of the set name. If there is exactly one such set, then it cannot contain all the atoms. Create correct set(s) to proceed.”是怎么回事?困擾好多天了,求解答。 |
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先設(shè)置定義小分子片段,菜單欄里的Edit/Edit set,點擊new,對話框里輸入xxx DensityDifference,再點擊OK,之后小分子片段是加亮的并被標(biāo)記。關(guān)閉 Edit Sets 對話框。 屬于組的原子被一個網(wǎng)罩著,這個網(wǎng)可以被移走。點擊該網(wǎng),選上該組。選在菜單欄里的 View | Explorers | Properties Explorer。在 Properties Explorer 內(nèi),把 Filter 的值設(shè)為 Set。在 Set 的性質(zhì)列表里有一項叫做 IsVisible。雙擊 IsVisible。在 Edit IsVisible 對話框中選擇 No / False。按下 OK。 設(shè)定的組不在被網(wǎng)罩著。 |
木蟲 (正式寫手)
木蟲 (小有名氣)
銅蟲 (初入文壇)
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To compute the fragment density difference you must first define the fragments. You will do this using the Edit Sets option. Begin by creating a set containing the carbon and oxygen atoms. Select Edit | Edit Sets from the menu bar to open the Edit Sets dialog. Click on the carbon atom to select it. Hold down the SHIFT key and click on the oxygen atom. On the Edit Sets dialog, click the New... button to open the Define New Set dialog. Enter the name DensityDifference, click the OK button and close the dialog. In order for CASTEP to recognize the set as a fragment for charge density difference calculations, the name must contain the text string DensityDifference. |
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