 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 1367 | 回復(fù): 9 | ||
| 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 | ||
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
302求調(diào)劑一志愿華中師范大學(xué)
已經(jīng)有4人回復(fù)
-
288求調(diào)劑 一志愿哈工大 材料與化工
已經(jīng)有32人回復(fù)
-
一志愿鄭大材料工程290求調(diào)劑
已經(jīng)有20人回復(fù)
-
環(huán)境工程297分求調(diào)劑一志愿杭高院
已經(jīng)有12人回復(fù)
-
366求調(diào)劑一志愿東北大學(xué)
已經(jīng)有7人回復(fù)
-
材料調(diào)劑
已經(jīng)有6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9人回復(fù)
-
材料調(diào)劑
已經(jīng)有5人回復(fù)
-
材料與化工306分找調(diào)劑
已經(jīng)有5人回復(fù)
-
301求調(diào)劑
已經(jīng)有5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)
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
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
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 化學(xué)308分調(diào)劑 +14 | 你好明天你好 2026-03-30 | 15/750 |
|
|---|---|---|---|---|
|
[考研] 求調(diào)劑！生物與醫(yī)藥專碩 +4 | 逆轉(zhuǎn)陸先生 2026-04-01 | 4/200 |
|
|
|
[考研] 266分，一志愿電氣工程，本科材料，求材料專業(yè)調(diào)劑 +10 | 哇呼哼呼哼 2026-04-01 | 11/550 |
|
|
|
[考研] 材料專碩322分 +11 | 哈哈哈吼吼吼哈 2026-04-01 | 11/550 |
|
|
|
[考研] 0805求調(diào)劑 +8 | 是水分 2026-03-31 | 8/400 |
|
|
|
[考研] 282求調(diào)劑 +17 | ycy1201 2026-04-01 | 19/950 |
|
|
|
[考研] 295材料工程專碩求調(diào)劑 +19 | 1428151015 2026-03-27 | 19/950 |
|
|
|
[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] 材料專碩調(diào)劑 +17 | 椰椰。 2026-03-29 | 17/850 |
|
|
|
[考研] 材料專碩306英一數(shù)二 +7 | z1z2z3879 2026-03-31 | 7/350 |
|
|
|
[碩博家園] 博一被送出聯(lián)培感覺不適應(yīng)怎么辦 +3 | 全村的狗 2026-03-31 | 3/150 |
|
|
|
[考研] 301求調(diào)劑 +8 | axibli 2026-04-01 | 8/400 |
|
|
|
[考研] 085601一志愿西北工業(yè)大學(xué)初試346 +4 | 085601初試346 2026-03-30 | 4/200 |
|
|
|
[考研]
 一志愿大連理工大學(xué)材料求調(diào)劑
+6
|
Gymno 2026-03-30 | 6/300 |
|
|
|
[考研] 071010 323 分求調(diào)劑 +3 | Baekzhy 2026-03-27 | 3/150 |
|
|
|
[考研] 085600，材料與化工321分求調(diào)劑 +10 | 大饞小子 2026-03-28 | 10/500 |
|
|
|
[考研] 279求調(diào)劑 +4 | 蝶舞輕繞 2026-03-29 | 4/200 |
|
|
|
[考研] 298求調(diào)劑 +4 | 種圣賜 2026-03-28 | 4/200 |
|
|
|
[碩博家園] 招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑 +4 | IceGuo 2026-03-26 | 5/250 |
|
|
|
[考研] 331環(huán)境科學(xué)與工程求調(diào)劑 +3 | 熠然好運(yùn)氣 2026-03-27 | 3/150 |
|