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[求助]
多原子分子在ＭＯＦｓ上的吸附问题。ＧＣＭＣ模拟
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我按照精华帖《CuBTC MOF + CO2 MuSiC 问题》（原帖地址：http://muchong.com/bbs/viewthread.php?tid=2556885&fpage=1）的方法模拟了一下mil-53吸附甲烷的情况。 目标是想把甲烷不再看成一个球，而是有构型的分子，有五个原子。 我分别建立了两个pmap,一个是甲烷中的碳（C_Methane）的，一个是甲烷中的氢的（H_Methane）。这个过程非常顺利。但是到了GCMC时出现了问题，请大神帮忙解决一下。 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 分子内部文件如下： Intra: Methane Intra: MIL53 但是系统报错为 ERROR: line number 209 in file insert.F90 Could not get move-parameters for modeltype None 由于说的是move相关有问题，我还尝试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 但仍是同样的错，求为什么？如何改？ |
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2楼2014-04-02 16:49:01