
	The file, mopacEner.inp, exemplifies the usage of an important 
capability of Discover: using energy value provided by a third party
package, MOPAC, during the calculation - it is achieved via IPC 
functionality available in BTCL. By default, mopacEner.inp, performs
a single point energy calculation; for minimization or dynamics run,
edit the file appropriately. You can also add any other options or
commands available in Discover. 

	Check out $BIOSYM/data/discover/script/mopac.tcl for more
details.

To use it:

	> cp $BIOSYM/gifts/discover/MOPAC/mopacEner.inp <cur_working_dir>
	
	> cd <cur_working_dir>

	> mv mopacEner.inp <project_name>.inp

	. Make sure you have appropriate <project_name>.car/mdf files.

	> discovery <project_name>

		or

	> bkgd_job_<project_name>.csh &


Caveats:

	. All the atoms in your system are involved in MOPAC calculation.

	. The .car and .mdf files must correspond to one molecule only.

	. The default hamiltonian for MOPAC calculation is AM1; edit
	  <project_name>.inp to change it.

	. For IPC failure, look at <project_name>.mopac_ipc.out. In case
	  the MOPAC calculation fails, check out mopac_<project_name>.out.
