FIST - Units for GENPOT formula PARAMETERS

S├ębastien Le Roux sloo... at gmail.com
Thu Dec 1 10:10:40 CET 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
    &NONBONDED
      &GENPOT
        ATOMS C H
        VARIABLES X
        PARAMETERS A B
        VALUES 0.02449 6.3116853
        FUNCTION A*((B/X)^12 - 2*(B/X)^6)
      &END

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.

S├ębastien



More information about the CP2K-user mailing list