MUSIC Tutorial

Setting your Environment Variables

You have to specify where MUSIC should be looking for the definitions of atoms (e.g. Oxygen.atm), molecules (e.g. IRMOF1.mol> and the pmaps (although this is not needed when you generate the potential map itself). So create a file, named for example enviro, and specify the file pathways as follows:
#!/bin/sh
export ATOMSDIR = ~/MOF/atoms
export MOLSDIR = ~/MOF/molecules
export PMAPDIR = ~/MOF/pmaps

~ indicates your home directory

Before you start your simulation you must source this file so MUSIC knows where to find them.

>source [filename]

Not doing this will result in the following error message:

utils.F90 : 956
Please set your ATOMSDIR environment variable

If you come across this error message, just source the file and try again.