------ 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 (this is where all the information of the simulation in binary form)
------ 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] Create a file with a list of fugacities in your gcmc folder and put its name here
Null
4 This is the number of GCMC move types - insert, translate (move), rotate, delete
1.0, 1.0, 1.0, 1.0 This puts weights on the moves, it should usually just be 1. There should be as many numbers here as you specified in the above line
BINSERT The moves should be listed with information on some
IRMOF1.Methane.pmap This is the pmap file name that you created earlier and should be in the folder you specified in the environment file
300 The temperature the simulation is to be run
BDELETE If are useing molecules modelled as solid spheres you may not need to rotate them and 4 should be changed to 3 above
RROTATE
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