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open source force-matching

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nopunish

nopunish

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.