During the force-matching potfit uses numerical punishments to fix several gauge degrees of freedom.
If you enable the
nopunish option, these gauge degrees will not be fixed. This will make it a lot harder for the optimization algorithm to find an optimal potential for your system.
It however might be desirable in some special cases.
For more details please take a look at the respective force file.
nopunish.txt · Last modified: 2013/03/05 07:48 by daniel