 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 8/1 | 返回列表 |
| 查看: 4709 | 回復(fù): 98 | |||
| 本帖產(chǎn)生 1 個(gè) 模擬EPI ，點(diǎn)擊這里進(jìn)行查看 | |||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | |||
[交流]
【求助】DL_POLY的config文件如何生成?? 已有9人參與
|
|||
|
我想模擬聚合物在金屬團(tuán)簇表面的吸附,想請(qǐng)教大家這樣的體系的config文件如何生成? 另外我把手冊(cè)已經(jīng)看了一遍,但是希望運(yùn)行一下.有么有人根據(jù)手冊(cè)的算例給寫一個(gè)模擬過程,給傳一個(gè)謝謝!! |
回復(fù)此樓» 猜你喜歡
311求調(diào)劑
已經(jīng)有9人回復(fù)
-
302求調(diào)劑
已經(jīng)有4人回復(fù)
-
被我言中：新模板不強(qiáng)調(diào)格式了，假專家開始管格式了
已經(jīng)有4人回復(fù)
-
303求調(diào)劑
已經(jīng)有5人回復(fù)
-
考研求調(diào)劑
已經(jīng)有4人回復(fù)
-
085601專碩，總分342求調(diào)劑，地區(qū)不限
已經(jīng)有4人回復(fù)
-
085601材料工程專碩求調(diào)劑
已經(jīng)有5人回復(fù)
-
一志愿天津大學(xué)化學(xué)工藝專業(yè)（081702）315分求調(diào)劑
已經(jīng)有6人回復(fù)
-
能源材料化學(xué)課題組招收碩士研究生8-10名
已經(jīng)有6人回復(fù)
-
296求調(diào)劑
已經(jīng)有5人回復(fù)
|
您好,又來(lái)麻煩了.. 因?yàn)镠ISTORY的坐標(biāo)不能直接用來(lái)統(tǒng)計(jì)分析(從前面的幾個(gè)截圖可以看出來(lái),有的分子是斷開的). 所以需要一定的轉(zhuǎn)換吧,下面這段程序是在官方論壇上面有人這樣寫的,雖然講的很清楚,可是我不明白他的算法是什么意思? 大家能給解釋一下嗎?謝謝!! here is a way to generate image flags (or unwrapped coordinates) from the HISTORY file which contains the wrapped coordinates: Assumptions: 1. All the atoms listed in the first configuration listed in the HISTORY file are assumed to be inside the box 2. The time between successive configurations in the HISTORY file is small enough for the atoms to not cross the simulation box boundaries more than once 3. Simulation box is cuboid, should be easily modifiable for other geometries Procedure: 1. Initialize the image flags ix, iy and iz in the x, y and z directions to 0, i.e. Code:ix = 0; iy = 0; iz = 0; where i = index of atoms going from 1 to nAtoms 2. Read the coordinates of all the atoms in the first configuration (config_old) and label them x_old, y_old and z_old 3. Read the coordinates of all the atoms from the next configuration (config_new) and label them x_new, y_new and z_new 4. The image flags for the configuration denoted as 'config_new' are then given as follows Code: ix = ix+int(2*(x_old-x_new)/L_x); iy = iy+int(2*(y_old-y_new)/L_y); iz = iz+int(2*(z_old-z_new)/L_z); where, int(k) = the integer part of the floating point number k L_x = Simulation box length in the x direction L_y = Simulation box length in the y direction L_z = Simulation box length in the z direction Note 1. If the box were cubic, L_x = L_y = L_z = L 2. Do not reset the image flags to zero, just keep on incrementing them 5. The unwrapped coordinated for the configuration denoted as 'config_new' are then given as Code: x_uw = x_new+L_x*ix y_uw = y_new+L_y*iy z_uw = z_new+L_z*iz 6. You can then use the unwrapped coordinates to fine the diffusion, etc. |
78樓2010-04-08 15:17:20
老虎大王
木蟲 (著名寫手)
- 模擬EPI: 17
- 應(yīng)助: 26 (小學(xué)生)
- 貴賓: 0.17
- 金幣: 4774.1
- 散金: 8
- 紅花: 42
- 帖子: 1361
- 在線: 215.2小時(shí)
- 蟲號(hào): 659094
- 注冊(cè): 2008-11-21
- 專業(yè): 金屬結(jié)構(gòu)材料
2樓2010-01-24 16:53:03
3樓2010-01-24 20:21:22
老虎大王
木蟲 (著名寫手)
- 模擬EPI: 17
- 應(yīng)助: 26 (小學(xué)生)
- 貴賓: 0.17
- 金幣: 4774.1
- 散金: 8
- 紅花: 42
- 帖子: 1361
- 在線: 215.2小時(shí)
- 蟲號(hào): 659094
- 注冊(cè): 2008-11-21
- 專業(yè): 金屬結(jié)構(gòu)材料
★ ★ ★ ★
小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
lei0736(金幣+3):謝謝 1-25 10:29
小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
lei0736(金幣+3):謝謝 1-25 10:29
|
難處在于，誰(shuí)肯費(fèi)這個(gè)時(shí)間教你呢？你多少也應(yīng)該自己學(xué)一些，然后就某一點(diǎn)難以解決之處來(lái)提問。如果叫人家給你寫個(gè)通盤的教程，給你個(gè)完整的例子，換了你，你愿意干么？就算你愿意，你有那個(gè)時(shí)間么？大家都很忙啊。 Config文件如何生成，手冊(cè)上講得非常之詳細(xì)，你自己試著下手弄一下，哪里不懂可以提問，這樣好一些，也學(xué)得比較快。關(guān)鍵是要?jiǎng)邮职 ? |
4樓2010-01-25 09:45:24
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 材料，紡織，生物（0856、0710），化學(xué)招生啦 +3 | Eember. 2026-03-17 | 7/350 |
|
|---|---|---|---|---|
|
[考研] 290求調(diào)劑 +3 | p asserby. 2026-03-15 | 4/200 |
|
|
|
[考研] 材料與化工專碩調(diào)劑 +5 | heming3743 2026-03-16 | 5/250 |
|
|
|
[考研] 材料工程專碩274一志愿211求調(diào)劑 +6 | 薛云鵬 2026-03-15 | 6/300 |
|
|
|
[考研] 一志愿，福州大學(xué)材料專碩339分求調(diào)劑 +3 | 木子momo青爭(zhēng) 2026-03-15 | 3/150 |
|
|
|
[考研] 274求調(diào)劑 +5 | 時(shí)間點(diǎn) 2026-03-13 | 5/250 |
|
|
|
[考研] 東南大學(xué)364求調(diào)劑 +5 | JasonYuiui 2026-03-15 | 5/250 |
|
|
|
[考研] 283求調(diào)劑 +10 | 小樓。 2026-03-12 | 14/700 |
|
|
|
[考研] 294求調(diào)劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
|
[考研] 265求調(diào)劑 +4 | 威化餅07 2026-03-12 | 4/200 |
|
|
|
[考研] 297求調(diào)劑 +4 | 學(xué)海漂泊 2026-03-13 | 4/200 |
|
|
|
[考研] 330求調(diào)劑 +3 | ?醬給調(diào)劑跪了 2026-03-13 | 3/150 |
|
|
|
[考研] 招收0805（材料）調(diào)劑 +3 | 18595523086 2026-03-13 | 3/150 |
|
|
|
[考研] 337一志愿華南理工0805材料求調(diào)劑 +7 | mysdl 2026-03-11 | 9/450 |
|
|
|
[考研] 308求調(diào)劑 +5 | 是Lupa啊 2026-03-11 | 5/250 |
|
|
|
[考研] 26調(diào)劑/材料/英一數(shù)二/總分289/已過A區(qū)線 +6 | 步川酷紫123 2026-03-13 | 6/300 |
|
|
|
[碩博家園] 085600 260分求調(diào)劑 +3 | 天空還下雨么 2026-03-13 | 5/250 |
|
|
|
[考研] 328化工專碩求調(diào)劑 +4 | 。，。，。，。i 2026-03-12 | 4/200 |
|
|
|
[考研] 一志愿山大07化學(xué) 332分 四六級(jí)已過 本科山東雙非 求調(diào)劑！ +3 | 不想理你 2026-03-12 | 3/150 |
|
|
|
[考研] 277求調(diào)劑 +4 | anchor17 2026-03-12 | 4/200 |
|