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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 分子模擬 » 專家會診 » 用MUSIC軟件算吸附時出現錯誤
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王慧1021金蟲 (小有名氣)
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[求助]
用MUSIC軟件算吸附時出現錯誤
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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，不知錯誤出在哪 |
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【答案】應助回帖
★ ★
jiaoyixiong: 金幣+2, 鼓勵交流 2012-06-16 08:09:56
jiaoyixiong: 金幣+2, 鼓勵交流 2012-06-16 08:09:56
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另外, 你這里還有兩個問題, 討論一下: 確定貼出來的是make map的文件嗎? 如果是, 那還行; 但是到后面計算的時候, 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 . |
7樓2012-06-16 05:13:33
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2樓2012-06-14 18:30:51
王慧1021
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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
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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，我找了很長時間里，求助啊，原子、分子文件應該沒什么問題 |
4樓2012-06-14 20:57:43
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