In order to include user-defined parameters, the force field files have been modified. For the argon module the force field includes the Lennard-Jones parameters. The standard force field used in DISCOVER is the consistent valence force field (CVFF). The files are:
These files can be downloaded using the “Save as…” command under the File menu item of your browser.
The force field file accessed by DISCOVER is a binary file cvff.bin. If you modify the force field files you must compile the changes using the program binff.
/usr/local/apps/msi/I2000/bin/fdiscover/binff cvff.frc
The explicit path to binff has been included. If the user-defined force field is not specified in the input file, the default force field will be used. Therefore, you must use the vi editor to alter the input file before you can run DISCOVER.
Ř vi rahman_864.inp
The line that contains a single work begin must be modified.
Before
begin
After
begin forcefield = [path]/cvff.frc
The space on either side of the equals sign is important.