Tina Düren Research Group

Music Tutorial - The GCMC control file

The control file can be found in the music/ctrlfiles directory, copy it into your GCMC folder and we will customise it for our own needs. The text in red provides useful information, the actual control file contains additional comments. Music will create two types of files during the simulation, one for each pressure point: the restart file which can be used to restart a simulation and the binary config files which contains information about the positions and energies of all molecules throughout the simulation. The config files will be analysed during the post processing.

The first few sections are pretty much the same as the map control file.

------ General Information ------------------------------------------ Methane in IRMOF1 just a short description of the simulation for you 1000000 number of iterations 100000 number of steps between writes to screen / logfile 100000 number of steps between writes to *.res file 5000 number of steps between writes to *.con file 1 start numbering files from 91283 seed for random number gneerator 1 Methane.IRMOF1.res base name for restart files Methane.IRMOF1.con base name for config files ------ Atomic Types -------------------------------------------------- 5 Methane Methane.atm Carbon Carbon.atm Oxygen Oxygen.atm Hydrogen Hydrogen.atm Zinc Zinc.atm ------ Molecule Types ------------------------------------------------- 2 Methane Methane.mol IRMOF1 IRMOF1.mol ------ Simulation Cell Information ------------------------------------ IRMOF1 1, 1, 1 1, 1, 1 ------ Forcefield Information ------------------------------------------- BASIC SPC A-A-inter Atom-Atom interaction file M-M-inter Molecule-Molecule interaction file Intra Intramolecular interactions file ------ Ideal Parameters ----------------------------------------------- Ideal 1 Methane ------ GCMC Information ----- This is where the control file for GCMC differs alot from the pmap 1 343.0 Ideal Parameters 1 100 1 ------------------------- Methane [fugacity file name] File containing the fugacity data Null 4 This is the number of GCMC move types - insert, translate, rotate, delete 1.0, 1.0, 1.0, 1.0 Weighting of the different moves.There should be as many numbers here as you specified in the above line BINSERT IRMOF1.Methane.pmap The pmap should be in the folder specified in the environment file 300 The temperature the simulation is to be run BDELETE RROTATE For spherical molecules no rotation neede and 4 should be changed to 3 above 0.2, 0 RTRANSLATE 0.2, 0 ------ Configuration Initialization ------------------------------------- Methane GCMC IRMOF1 FIXED NULL -------- Main Datafile Information ------------------------------------- Energy, position, Velocity, pair_energy

An example of GCMC CONTROL FILE

Tina Düren

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Department of Chemical Engineering, University of Bath

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Music Tutorial - The GCMC control file