 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 1082 | 回復: 1 | ||||
| 本帖產(chǎn)生 1 個 模擬EPI ，點擊這里進行查看 | ||||
smutao禁蟲 (著名寫手)
|
[交流]
[smutao文集-自編教程]如何快速構建單鏈Polymer模型？ 已有1人參與
|
|||
|
最近做了一點和polymer有關的工作，想到了一個快速構建單鏈polymer的方式。 希望對大家有幫助。 Sometimes, when we need to do some research on polymers using the MD simulation methods, we have to construct models of them first. It is a common way to construct such models using commercial software packages such as Material Studio, Discovery Studio and so forth. But what can we do without them? The main tool we need to construct such models is Open Babel. Following is the protocol: 1. Get the structure information of the polymer you study(usually the 2D structure); 2. Draw a short sample of the polymer in Chemdraw saving as ".cdx" file or 3D modeling software such as GaussView saving as ".mol2" file; 3. Using Open Babel to convert the ".cdx" or ".mol2" file into SMILES format; 4. Look at the SMILES string and learn how it is organized; 5. Write the SMILES string for the polymer you study; 6. Using Open Babel to convert the SMILES format into a ".mol2" file. So the raw model has been constructed. However, there are a little problems before using it for MD simulation. Firstly, there will be same atom names, and we have to adjust them to avoid conflicts. Secondly, no other problems found... :-) Enjoy! |
回復此樓» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內(nèi)容負責。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識產(chǎn)權問題，其責任在于用戶本人，如對版權有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : How_To_Construct_A_Polymer_Model.pdf
2014-06-11 10:21:37, 93.36 K
» 收錄本帖的淘帖專輯推薦
 amber |
» 猜你喜歡
一志愿天津大學化學工藝專業(yè)（081702）315分求調(diào)劑
已經(jīng)有3人回復
-
290求調(diào)劑
已經(jīng)有11人回復
-
材料與化工求調(diào)劑
已經(jīng)有4人回復
-
293求調(diào)劑
已經(jīng)有11人回復
-
工科材料085601 279求調(diào)劑
已經(jīng)有3人回復
-
301求調(diào)劑
已經(jīng)有3人回復
-
材料專碩306英一數(shù)二
已經(jīng)有8人回復
-
材料與化工專碩調(diào)劑
已經(jīng)有5人回復
-
085600材料與化工
已經(jīng)有4人回復
-
085601材料工程專碩求調(diào)劑
已經(jīng)有3人回復
pigrass
專家顧問 (著名寫手)
伊卡斯特的小豬
-
專家經(jīng)驗: +503 - 模擬EPI: 4
- 應助: 377 (碩士)
- 金幣: 10371
- 散金: 3286
- 紅花: 166
- 帖子: 2101
- 在線: 1968.4小時
- 蟲號: 1463681
- 注冊: 2011-10-27
- 性別: GG
- 專業(yè): 高分子材料結構與性能
- 管轄: 分子模擬
2樓2014-06-11 17:55:15
相關版塊跳轉
我要訂閱樓主 smutao 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 有沒有道鐵/土木的想調(diào)劑南林，給自己招師弟中～ +3 | TqlXswl 2026-03-16 | 6/300 |
|
|---|---|---|---|---|
|
|
[考博] 26申博 +4 | 八旬速覽 2026-03-16 | 4/200 |
|
|
[考研] 275求調(diào)劑 +4 | 太陽花天天開心 2026-03-16 | 4/200 |
|
|
|
[考研] 302求調(diào)劑 +4 | 小賈同學123 2026-03-15 | 8/400 |
|
|
|
[考研] 285化工學碩求調(diào)劑（081700） +9 | 柴郡貓_ 2026-03-12 | 9/450 |
|
|
|
[考研] 267一志愿南京工業(yè)大學0817化工求調(diào)劑 +6 | SUICHILD 2026-03-12 | 6/300 |
|
|
|
[考研] 274求調(diào)劑 +5 | 時間點 2026-03-13 | 5/250 |
|
|
|
[考研] 材料專碩326求調(diào)劑 +5 | 墨煜姒莘 2026-03-15 | 5/250 |
|
|
|
[文學芳草園] 伙伴們，祝我生日快樂吧 +17 | myrtle 2026-03-10 | 26/1300 |
|
|
|
[考研] 化學調(diào)劑0703 +8 | 啊我我的 2026-03-11 | 8/400 |
|
|
|
[考研] 311求調(diào)劑 +5 | 26研0 2026-03-15 | 5/250 |
|
|
|
[考研] 0703化學調(diào)劑，求各位老師收留 +8 | 秋有木北 2026-03-14 | 8/400 |
|
|
|
[考博] 東華理工大學化材專業(yè)26屆碩士博士申請 +6 | zlingli 2026-03-13 | 6/300 |
|
|
|
[考研] 328求調(diào)劑 +3 | 5201314Lsy！ 2026-03-13 | 6/300 |
|
|
|
[考研] 一志愿中科院，化學方向，295求調(diào)劑 +4 | 一氧二氮 2026-03-11 | 4/200 |
|
|
|
[考研] 290求調(diào)劑 +9 | ADT 2026-03-11 | 9/450 |
|
|
|
[考研] 311求調(diào)劑 +3 | 冬十三 2026-03-13 | 3/150 |
|
|
|
[考研] 考研調(diào)劑 +4 | 芬達46 2026-03-12 | 4/200 |
|
|
|
[考研] 290求調(diào)劑 +7 | ADT 2026-03-12 | 7/350 |
|
|
|
[考研] 296求調(diào)劑 +3 | 大口吃飯 身體健 2026-03-13 | 3/150 |
|