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[求助] 多原子分子在ＭＯＦｓ上的吸附問題。ＧＣＭＣ模擬

我按照精華帖《CuBTC MOF + CO2 MuSiC 問題》（原帖地址：http://www.gaoyang168.com/bbs/viewthread.php?tid=2556885&fpage=1）的方法模擬了一下mil-53吸附甲烷的情況。

目標(biāo)是想把甲烷不再看成一個球，而是有構(gòu)型的分子，有五個原子。

我分別建立了兩個pmap,一個是甲烷中的碳（C_Methane）的，一個是甲烷中的氫的（H_Methane）。這個過程非常順利。但是到了GCMC時出現(xiàn)了問題，請大神幫忙解決一下。
ＧＣＭＣ的控制文件如下：

------ General Information ------------------------------------------
Methane in MIL53
5000000             # No. of iterations
100000             # No. of steps between writes to output/log file
100000             # No. of steps between writes to crash file
5000                # No. of steps between writes to config. file
1                # Start numbering simulations from .
10283             # Iseed
3                   # specifies contents of config file,
MIL53.Methane.res       # Restart File to write to
MIL53.Methane.con       # Configuration File
------ Atomic Types --------------------------------------------------
6                   # number of atomic types

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

H_Methane             # atom type
H_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

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

------ Molecule Types -------------------------------------------------
2                   # number of sorbate types

Methane             # sorbate
Methane.mol          # sorbate coordinates file

MIL53             # sorbate
MIL53.mol          # sorbate coordinates file
------ Simulation Cell Information ------------------------------------
MIL53             # Fundamental cell file
1, 1, 1             # 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_MIL53.dat    #  pressure
Null             # sitemap filename (Null = no sitemap)
4                # no of gcmc movetypes
1.0, 1.0, 1.0, 1.0    # move type weights
RINSERT                # type of move.1
RDELETE                # type of move.2
RTRANSLATE             # type of move.4
0.2, 1                   # Delta Translate, adjust delta option (0=NO, 1=YES)
RROTATE
0.2, 0
------ Configuration Initialization -------------------------------------
Methane          # Sorbate_Type
GCMC NULL
MIL53             # Sorbate_Type
FIXED NULL
--------  Main Datafile Information --------
Energy, position, pair_energy  # contents of datafile

分子分子文件如下：

Methane Methane  NCOUL  BASIC  LJ  FAST
Methane Methane  COUL OFF

Methane MIL53 NCOUL  MAP@MIL53 FAST C_Methane@PMAP@MIL53.C_Methane.UFF.pmap  H_Methane@PMAP@MIL53.H_Methane.UFF.pmap
Methane MIL53 COUL OFF

MIL53 MIL53 NCOUL OFF
MIL53 MIL53 COUL  OFF

分子內(nèi)部文件如下：

Intra: Methane
Intra: MIL53

但是系統(tǒng)報錯為
ERROR: line number 209 in file insert.F90
Could not get move-parameters for modeltype None

由于說的是move相關(guān)有問題，我還嘗試在插入方式里面改了一下包括一下：

BINSERT                # type of move.1
MIL53.C_Methane.UFF.pmap  # Bias Potential File, CAVITY-> Implies cavitybias
298.0                      # Bias temperature for the bmap
BDELETE

但仍是同樣的錯，求為什么？如何改？

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GCMC模擬氣體吸附時各種吸附量該怎么求？已經(jīng)有5人回復(fù)

1樓 2013-11-21 16:26:19

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羊羊咩咩

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您好啊，您的這個問題解決了嗎？我也出現(xiàn)了這樣的問題呢

贊一下

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2樓2014-04-02 16:49:01

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