Tina Düren

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Department of Chemical Engineering, University of Bath

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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 paths as follows:

#!/bin/sh
export ATOMSDIR = ~/MOF/atoms
export MOLSDIR = ~/MOF/molecules
export PMAPDIR = ~/MOF/pmaps

where ~ 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.