Surface area program

Calculating the accessible surface area
Extracting and compiling the code

The files are available as a tar archive. To extract the files use the following command

tar -xvf non_ortho_surface_area.tar

After extracting the archive, you should end up with the following files

The program files

defaults.F90
matrixops.F90
matrix.F90
nonorthoSA.F90

A simple makefile that takes care of compiling the program

makefile

two input files

input_Cd121.dat (example for a non-orthorhombic unit cell)
input_IRMOF1.dat (example for a orthorhombic unit cell)

two files containing the coordinates of the framework atoms

Cd121.xyz (example for a non-orthorhombic unit cell)
IRMOF1.xyz (example for a orthorhombic unit cell)

and a file containing the diameters of the framework atoms

UFF.atoms

The program is written in Fortran 90 and can be compiled with the makefile provided. This makefile usese the intel compiler ifort. If you are using a different Frotran compiler, just replace ifort in the makefile.

To compile the program, simply type make and an exectutable called nonorthoSA.exe will be created.

Tina Düren

Research Group

Department of Chemical Engineering, University of Bath

Surface area program

Back to main page

Back to non-orthorhombic program

Calculating the accessible surface area
Extracting and compiling the code

Tina Düren

Research Group

Department of Chemical Engineering, University of Bath

Surface area program

Back to main page

Back to non-orthorhombic program

Calculating the accessible surface area Extracting and compiling the code

Calculating the accessible surface area
Extracting and compiling the code