 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 10 | 1/1 | 返回列表 |
| 查看: 1361 | 回復(fù): 9 | ||
王慧1021金蟲 (小有名氣)
|
[求助]
用MUSIC軟件算吸附時(shí)出現(xiàn)錯(cuò)誤
|
|
molecule.F90 : 1393 The SIMCELL structure: nx, ny, nz : 2 2 2 ncells : 8 ORTHORHOMBIC edge lengths (Ang) : 56.4954 56.4954 56.4954 cell angles (degrees) : 90.0000 90.0000 90.0000 bound box size : 56.4954 56.4954 56.4954 bound box origin : 0.0000 0.0000 0.0000 origin shift (Ang) : 0.0000 0.0000 0.0000 cell vector a : 56.4954 0.0000 0.0000 cell vector b : 0.0000 56.4954 0.0000 cell vector c : 0.0000 0.0000 56.4954 box width in (a,b,c) : 56.4954 56.4954 56.4954 minimum width (Ang) : 56.4954 volume (Angstroms^3) : 180318.1 gcmodels.F90 : 85could not understand gcmodel type : 這是模擬COF103吸附甲烷，不知錯(cuò)誤出在哪 |
回復(fù)此樓» 猜你喜歡
材料考研調(diào)劑
已經(jīng)有3人回復(fù)
-
材料調(diào)劑
已經(jīng)有12人回復(fù)
-
英一數(shù)一408，總分284，二戰(zhàn)真誠(chéng)求調(diào)劑
已經(jīng)有14人回復(fù)
-
085410 一志愿211 22408分?jǐn)?shù)359求調(diào)劑
已經(jīng)有4人回復(fù)
-
271求調(diào)劑
已經(jīng)有19人回復(fù)
-
385分 生物學(xué)（071000）求調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿安徽大學(xué)計(jì)算機(jī)科學(xué)與技術(shù)學(xué)碩，331分求調(diào)劑
已經(jīng)有3人回復(fù)
-
318求調(diào)劑，計(jì)算材料方向
已經(jīng)有8人回復(fù)
-
291求調(diào)劑
已經(jīng)有25人回復(fù)
-
一志愿北京科技大學(xué)085601材料工程英一數(shù)二初試總分335求調(diào)劑
已經(jīng)有6人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 請(qǐng)教pwscf計(jì)算吸附的問題
已經(jīng)有4人回復(fù)
- 用quantum espresso 軟件來計(jì)算染料分子吸附在cluster 表面后的光譜性能
已經(jīng)有11人回復(fù)
- 關(guān)于吸附試驗(yàn)的問題
已經(jīng)有32人回復(fù)
- 求問我這樣用DMOL3算吸附過程對(duì)不對(duì)
已經(jīng)有7人回復(fù)
- 吸附等溫線和吸附動(dòng)力學(xué)問題 求教�。�
已經(jīng)有11人回復(fù)
- 計(jì)算Cl-在Fe表面吸附問題時(shí)體系加電荷方法
已經(jīng)有27人回復(fù)
- 【求助】求吸附能，吸附熱的問題
已經(jīng)有6人回復(fù)
- 【求助】FLuent計(jì)算時(shí)出現(xiàn)錯(cuò)誤
已經(jīng)有4人回復(fù)
- 【求助】MS模擬5A介孔微孔吸附CO2時(shí)吸附熱的問題
已經(jīng)有14人回復(fù)
- 【求助】GCMC研究的分子篩的吸附選擇性問題
已經(jīng)有11人回復(fù)
- 【求助】怎樣用Gaussian軟件求算吸附能？
已經(jīng)有8人回復(fù)
- 【求助】Si(100)表面吸附成鍵問題
已經(jīng)有10人回復(fù)
- 【求助】N2吸附數(shù)據(jù)處理問題
已經(jīng)有5人回復(fù)
niliu
鐵桿木蟲 (著名寫手)
- 模擬EPI: 2
- 應(yīng)助: 8 (幼兒園)
- 貴賓: 1
- 金幣: 9755.1
- 紅花: 10
- 帖子: 1263
- 在線: 467小時(shí)
- 蟲號(hào): 78849
- 注冊(cè): 2005-07-07
- 專業(yè): 理論和計(jì)算化學(xué)
2樓2012-06-14 18:30:51
王慧1021
金蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1018.5
- 帖子: 140
- 在線: 144.6小時(shí)
- 蟲號(hào): 1535805
- 注冊(cè): 2011-12-13
- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
送鮮花一朵 |
Methane molecule in COF103 10000 # No. of iterations 100 # No. of steps between writes to output/log file 100 # No. of steps between writes to crash file 500 # No. of steps between writes to config. file 1 # Start numbering simulations from . 10283 # Iseed 3 # specifies contents of config file, COF103.Methane.res # Restart File to write to COF103.Methane.con # Configuration File ------ Atomic Types -------------------------------------------------- 6 # number of atomic types Methane # atom type Methane.atm # basic atom info file Carbon # atom type Carbon.atm # basic atom info file Oxygen # atom type Oxygen.atm # basic atom info file Hydrogen # atom type Hydrogen.atm # basic atom info file Boron Boron.atm Silicon Silicon.atm ------ Molecule Types ------------------------------------------------- 2 # number of sorbate types Methane # sorbate Methane.mol # sorbate coordinates file COF103 # sorbate COF103.mol # sorbate coordinates file ------ Simulation Cell Information ------------------------------------ COF103 # Fundamental cell file 2, 2, 2 # No. of unit cells in x, y, z direction 1, 1, 1 # (1 = Periodic) in x, y, z ------ Forcefield Information ------------------------------------------- BASIC SPC atom_atom_file_UFF # atom-atom interaction file sorb_sorb_file_UFF # sorbate-sorbate interaction file intramolecular_file # intramolecular interaction file/specification ------ Ideal Parameters ----------------------------------------------- Ideal # Equation of State 1 # no. of sorbates Methane # Sorbate Name ------ GCMC Information ----------------------------------------------- 1 # No. of iterations 298. # temperature Ideal Parameters # Tag for the equation of state (NULL = Ideal Gas) 15 # No. of simulation points 5000 # Block size for statistics 1 # no. of sorbates ------------------------- Methane # Sorbate Name fugacity.dat # pressure Null # sitemap filename (Null = no sitemap) 3 # no of gcmc movetypes 1.0, 1.0, 1.0 # move type weights BINSERT # type of move.1 COF.CH4.UFF.pmap # Bias Potential File, CAVITY-> Implies cavitybias 298. # Bias temperature for the bmap BDELETE # type of move.2 RTRANSLATE # type of move.4 0.2, 1 # Delta Translate, adjust delta option (0=NO, 1=YES) ------ Configuration Initialization ------------------------------------- Methane # Sorbate_Type GCMC NULL COF103 # Sorbate_Type FIXED NULL -------- Main Datafile Information -------- Energy, position, pair_energy # contents of datafile 這是控制文件 |
3樓2012-06-14 20:54:06
王慧1021
金蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1018.5
- 帖子: 140
- 在線: 144.6小時(shí)
- 蟲號(hào): 1535805
- 注冊(cè): 2011-12-13
- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
|
Methane in COF103 1 # No. of iterations 1 # No. of steps between writes to output/log file 1 # No. of steps between writes to crash file 1 # No. of steps between writes to config. file 2 # Start numbering simulations from . 1892134 # Iseeed 4 # specifies contents of config file, Methane.res # Restart File to write to Methane.con # Configuration File ------ Atomic Types -------------------------------------------------- 6 # number of atomic types Methane # atom type Methane.atm # basic atom info file Carbon # atom type Carbon.atm # basic atom info file Oxygen # atom type Oxygen.atm # basic atom info file Hydrogen # atom type Hydrogen.atm # basic atom info file Boron # atom type Boron.atm # basic atom info file Silicon # atom type Silicon.atm # basic atom info file ------ Molecule Types ------------------------------------------------- 2 # number of sorbate types Methane # sorbate Methane.mol # sorbate coordinates file COF103 # sorbate COF103.mol # sorbate coordinates file ------ Simulation Cell Information -------------------------------------- COF103 # Fundamental cell type 2, 2, 2 # No. of unit cells in x, y, z direction 1, 1, 1 # (1 = Periodic) in x, y, z ------ Forcefield Information ------------------------------------------- BASIC SPC atom_atom_file_Methane_UFF # atom-atom interaction file sorb_sorb_file_Methane # sorbate-sorbate interaction file (optional) intramolecular_file # intramolecular interactions ------ Mapmaker Information -------------------------------------------- 1 # Number of maps to make COF103 # Sorbate to map Methane # Sorbate to probe map with NCOUL LJ # Interaction type to map 0.2 # Approximate grid spacing (Ang) 100.0 # High end potential cutoff (kJ/mol) COF103.CH4.UFF.pmap # Map filename or AUTO ------ Configuration Initialization ------------------------------------- Methane # Sorbate_Type Molecule NULL # Source Filename COF103 # Sorbate_Type Fixed NULL # Source Filename 這是map的控制文件，我找了很長(zhǎng)時(shí)間里，求助啊，原子、分子文件應(yīng)該沒什么問題 |
4樓2012-06-14 20:57:43
 |
» 本帖已獲得的紅花（最新10朵）
5樓2012-06-15 22:44:53
qphll
金蟲 (正式寫手)
- 模擬EPI: 10
- 應(yīng)助: 18 (小學(xué)生)
- 金幣: 2708.7
- 散金: 2294
- 紅花: 8
- 帖子: 554
- 在線: 227.1小時(shí)
- 蟲號(hào): 89654
- 注冊(cè): 2005-08-29
- 性別: GG
- 專業(yè): 碳素材料與超硬材料
6樓2012-06-16 05:09:43
qphll
金蟲 (正式寫手)
- 模擬EPI: 10
- 應(yīng)助: 18 (小學(xué)生)
- 金幣: 2708.7
- 散金: 2294
- 紅花: 8
- 帖子: 554
- 在線: 227.1小時(shí)
- 蟲號(hào): 89654
- 注冊(cè): 2005-08-29
- 性別: GG
- 專業(yè): 碳素材料與超硬材料
【答案】應(yīng)助回帖
★ ★
jiaoyixiong: 金幣+2, 鼓勵(lì)交流 2012-06-16 08:09:56
jiaoyixiong: 金幣+2, 鼓勵(lì)交流 2012-06-16 08:09:56
|
另外, 你這里還有兩個(gè)問題, 討論一下: 確定貼出來的是make map的文件嗎? 如果是, 那還行; 但是到后面計(jì)算的時(shí)候, 這部分需要修改一下, 輸出沒有必要那么頻繁. Methane in COF103 1 # No. of iterations 1 # No. of steps between writes to output/log file 1 # No. of steps between writes to crash file 1 # No. of steps between writes to config. file 2 # Start numbering simulations from . |
» 本帖已獲得的紅花（最新10朵）
7樓2012-06-16 05:13:33
王慧1021
金蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1018.5
- 帖子: 140
- 在線: 144.6小時(shí)
- 蟲號(hào): 1535805
- 注冊(cè): 2011-12-13
- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
8樓2012-06-16 20:28:03
王慧1021
金蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 1018.5
- 帖子: 140
- 在線: 144.6小時(shí)
- 蟲號(hào): 1535805
- 注冊(cè): 2011-12-13
- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
9樓2012-06-16 21:44:19
送鮮花一朵
 |
10樓2012-06-17 08:46:04
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 王慧1021 的主題更新
| 10 | 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] 085602化學(xué)工程268分蹲調(diào)劑 +8 | 月照花林。 2026-04-01 | 8/400 |
|
|---|---|---|---|---|
|
[考研] 303分 0807學(xué)碩求調(diào)劑 +3 | TYC3632 2026-04-01 | 3/150 |
|
|
|
[考研] 286求調(diào)劑 +5 | lim0922 2026-03-26 | 5/250 |
|
|
|
[考研] 362求調(diào)劑 +13 | 西南交材料專碩3 2026-03-31 | 13/650 |
|
|
|
[考研] 0703化學(xué)/290求調(diào)劑/本科經(jīng)歷豐富/工科也可 +14 | 丹青奶蓋 2026-03-26 | 16/800 |
|
|
|
[考研] 求調(diào)劑，一志愿 南京航空航天大學(xué) ，080500材料科學(xué)與工程學(xué)碩，總分289分 +10 | @taotao 2026-03-29 | 10/500 |
|
|
|
[考研] 349求調(diào)劑 +6 | zwjjjjjj 2026-03-31 | 6/300 |
|
|
|
[考研] 0805求調(diào)劑 +6 | 是水分 2026-03-31 | 6/300 |
|
|
|
[考研] 080500-315分復(fù)試調(diào)劑 +9 | 上岸3821 2026-03-31 | 9/450 |
|
|
|
[考研] 材料與化工272求調(diào)劑 +25 | 阿斯蒂芬2004 2026-03-28 | 25/1250 |
|
|
|
[考研] 生物考研337分求調(diào)劑 +4 | cgxin 2026-03-30 | 6/300 |
|
|
|
[考研] 求調(diào)劑 +8 | 11ggg 2026-03-30 | 8/400 |
|
|
|
[考研] 085404 22408 315分 +5 | zhuangyan123 2026-03-31 | 6/300 |
|
|
|
[考研] 22408 359分調(diào)劑 +4 | Qshers 2026-03-27 | 8/400 |
|
|
|
[考研] 303求調(diào)劑 +7 | DLkz1314. 2026-03-30 | 7/350 |
|
|
|
[考研] 調(diào)劑 +4 | GK72 2026-03-30 | 4/200 |
|
|
|
[考研] 328求調(diào)劑 +8 | 嗯滴的基本都 2026-03-27 | 8/400 |
|
|
|
[考研] 343求調(diào)劑 +6 | 愛羈絆 2026-03-29 | 6/300 |
|
|
|
[考研] 356求調(diào)劑 +4 | gysy?s?a 2026-03-28 | 4/200 |
|
|
|
[考研] 11408軟件工程求調(diào)劑 +3 | Qiu學(xué)ing 2026-03-28 | 3/150 |
|