Running the program

The program is run with the input file input.dat . An example set up to calculate the excess amount adsorbed for methane in IRMOF1 is given below.

! file with pressure data
pressure.dat
! music post processing file
IRMOF1.Methane.post
! output file
adiso.IRMOF1.Methane.298K.dat
! number of species
1
! name of species (music name)
Methane
! temperature of gcmc run in K
298.
! name of adsorbent
IRMOF1

So, to run the program you need

a file containing the pressure data (pressure.dat). This filecontains in the first line the name of the fluid for which you have been doing the GCMC simulation, in the second line the number of pressure point for which you have been running the isotherm, and in the third line the pressures in kPa separated by commas.
the name of the music post file that you created when analysing your GCMC simulation. This is the file that will be analysed to get the absolute amount adsorbed.
the name of the output file you want to create
the number of species. Please note that this program should only be used for pure component isotherms. For binary isotherms, a different version of the program should be used that uses a music logfile as input instead of the post file.
the name of fluid / gas you calculated the isotherm for. This name has to be same as specified in the subroutine fluid_properties.f90 .
the temperature at which you have been running your GCMC simulation
and the name of the MOF framework. The properties of the framework are specified in the subroutine adsorbent_properties.f90
To run the program use

excess.exe < input.dat

and enjoy the output!