FIST - Units for GENPOT formula PARAMETERS

Sébastien Le Roux sloo... at
Thu Dec 1 09:10:40 UTC 2011

Dear all,

I am preparing an input file to run a FIST calculation, and I would
need some information
about the units to be used for the parameters of the formula in the
GENPOT subsection
for non bonded interactions, ex:

! Non bonded interactions
        ATOMS C H
        VALUES 0.02449 6.3116853
        FUNCTION A*((B/X)^12 - 2*(B/X)^6)

In this case B is a distance, in this example I used atomic units,
shall I keep using atomic units here, or should I used the same
unit that the one of the atomic coordinates as given in the SUBSYS
subsection ?

Thanks in advance for your help.


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