FIST - Units for GENPOT formula PARAMETERS
Sébastien Le Roux
sloo... at gmail.com
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
&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.
Sébastien
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