MUSIC Tutorial

Map Control file

The first thing that we need to do, is to create a potential map which stores the potential energy of the interaction between a single sorbate sphere (e.g. CH4 for methane or CH3 for ethane) and the sorbent (IRMOF1) unit cell in a grid. When the GCMC simulation is run it uses this map to save time as it only needs to interpolate the potentials between the grid points instead of calculating it from scratch.



The control files can be found in the music/ctrlfiles directory. Copy "music.makemap" into the folder where you want to run the simulation. You have to customise the example file found in the ctrlfiles directory for your own needs. The following shows the file modified to get a potential map for methane in IRMOF1. The text in red shows helpfull tips, the actual control file has help comments in it. 




------ General Information ------------------------------------------
Methane in IRMOF1		 some info so you can tell what the file simulates 
1               
1               
1               
1               
2                    
1892134              
4                    
Methane.res           
Methane.con           
------ Atomic Types --------------------------------------------------
5              	      number of atoms in your system 
               	      list all the atoms and their corresponding atom file 
Methane        methane here is an atom as it is modeled as a solid sphere                    
Methane.atm   This is the  atom file  you created earlier                        

Carbon  	list all the atoms that make up the IRMOF1 framework          
Carbon.atm

Oxygen
Oxygen.atm

Hydrogen
Hydrogen.atm

Zinc
Zinc.atm
------ Molecule Types -------------------------------------------------
2             			Same again with the molecules          

Methane
Methane.mol   This is the  molecule file  you created earlier     

IRMOF1
IRMOF1.mol
------ Simulation Cell Information --------------------------------------
IRMOF1         	 Name of your sorbent          
2, 2, 3       	       how to replicate the unit cell in x,y,z directions 
1, 1, 1                 
------ Forcefield Information -------------------------------------------
BASIC	    		BASIC will use bruteforce calculations 
MOL		
A-A-inter	 		List the input files that you created earlier - atom atom file        
M-M-inter	 		- molecule molecule file       
intra.interactions 		- intramolecular interaction file
------ Mapmaker Information --------------------------------------------
1              
	           DON'T REMOVE THIS LINE. Don't ask why, just don't.
IRMOF1	    name of the sorbent 
Methane	      name of your sorbate 
NCOUL LJ  Type of interaction to be mapped   
0.2           Grid spacing    
100.0       High end potential cut off, if U > 100., no value will be stored (in this case you have an overlap with a framework atom)           
AUTO      Music can automatically create a filename or you can specify it explicitly.      
------ Configuration Initialization -------------------------------------
Methane         		molecule name            
Molecule NULL   
IRMOF1                              
Fixed NULL                     



An example file for downloading:  MAP CONTROL FILE  (Press your red mouse button and choose "Save link target as".)