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chunyu19850918

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虫号: 527616
注册: 2008-03-18
性别: MM
专业: 能源化工

[求助] MUsic吸附求助

刚接触Music，不是很清楚，麻烦大家帮忙指点一下，耽误大家时间了。
用ZIF-8 模拟吸附丙烷的过程，出现了如下错误：
Initializing GCMC moves for: propane
ERROR: line number 209 in file insert.F90
Could not get move-parameters for modeltype None
[root@dell01 propane1]#

gcmc 文件如下：

------ General Information ------------------------------------------
Benzene molecule in silicalite, test for repeatability
1000000                # No. of iterations
1000                # No. of steps between writes to output/log file
1001                # No. of steps between writes to crash file
5001                # No. of steps between writes to config. file
1                   # Start numbering simulations from .
91283             # Iseed
1                   # specifies contents of config file,
temp.res       # Restart File to write to
temp.con       # Configuration File
------ Atomic Types --------------------------------------------------
7                   # number of atomic types

Methyl          # atom type
Methyl.atm       # basic atom info file

Methylene             # atom type
Methylene.atm          # basic atom info file

Zn
Zn.atm

C_R
C_R.atm

C_3
C_3.atm

H_1
H_1.atm

N_R
N_R.atm
------ Molecule Types -------------------------------------------------
2                   # number of sorbate types

propane             # sorbate
propane.mol          # sorbate coordinates file

zif                # sorbate
zif8.mol          # sorbate coordinates file
------ Simulation Cell Information ------------------------------------
zif                # Fundamental cell fill
2, 2, 2          # No. of unit cells in x, y, z direction
1, 1, 1             # (1 = Periodic) in x, y, z
------ Forcefield Information -------------------------------------------
BASIC             # forcefield identifier
MOL                # storage level
atom_atom_file       # atom-atom interaction file
spc_spc_file       # sorbate-sorbate interaction file
intramolecular_file  # intramolecular interaction file/specification
------ Ideal Parameters -----------------------------------------------
Ideal             # Equation of State
1                   # no. of sorbates
propane             # Sorbate Name

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