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王慧1021金虫 (小有名气)
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[求助]
用MUSIC软件算吸附时出现错误
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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 : 这是模拟COF103吸附甲烷，不知错误出在哪 |
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niliu
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2楼2012-06-14 18:30:51
王慧1021
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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 这是控制文件 |
3楼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 这是map的控制文件，我找了很长时间里，求助啊，原子、分子文件应该没什么问题 |
4楼2012-06-14 20:57:43
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5楼2012-06-15 22:44:53
qphll
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6楼2012-06-16 05:09:43
qphll
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【答案】应助回帖
★ ★
jiaoyixiong: 金币+2, 鼓励交流 2012-06-16 08:09:56
jiaoyixiong: 金币+2, 鼓励交流 2012-06-16 08:09:56
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另外, 你这里还有两个问题, 讨论一下: 确定贴出来的是make map的文件吗? 如果是, 那还行; 但是到后面计算的时候, 这部分需要修改一下, 输出没有必要那么频繁. 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 . |
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7楼2012-06-16 05:13:33
王慧1021
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8楼2012-06-16 20:28:03
王慧1021
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9楼2012-06-16 21:44:19
送鲜花一朵
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10楼2012-06-17 08:46:04
