Music links
Music Tutorial - Displaying a pmap
Once your map has been created, a xyz file can be created to display the points where a value for the potential was stored (In the map control file , you specified a high end potential cut off. No values are stored if the potential at any point is larger than this value, i.e. when the point overlaps with a framework atom). Displaying the map, helps you to see if you map looks ok or completely wrong.
Compile music_mapdisplay.F90 as described here.
You will also need a control file for the program which can be found in the music/ctrlfiles directory.
# generates a display of a pmap # reads the pmap and generates a rasmol-plottable xyz file # ---------- Simulation Cell Information ---------------- IRMOF1.mol # Sorbate molecule file 1,1,1 # Number of unit cells in x,y,z 1,1,1 # Leaving this as 1,1,1 gives periodic boudary conditions which will copy the unit cell in the x,y,z directions ------------------------------------------------------- --- bmap to XYZ info --- 25,25,25 # number of points to be displayed in each direction. ARITHMETIC 0, 100 mapIRMPOF1.xyz # name of the xyz file that this will produce 1st map # 2nd line for xyz file, just a description Ne # Name of atom in xyz file. Put He, Ne, ... here IRMOF1.Methane.LJ.map # name of pmap which should be in the folder that the environment file states 300 # biasing temperature leave at 300
It should look like a cube of pink dots with the shape of your structure cut out of the inside when viewed in RasMol with spacefill.
