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where
and
are the atomic charges of atoms
and
,
obtained from the CHARMM topology file, that are at a distance
.
Function
is a switching function that smoothes
the potential down to zero in the interval from
to
(
).
The total Coulomb energy of a molecule is a sum over all pairs of atoms
that are not in the same bonds or bond angles.
1-4 energy for the 1-4 atom pairs in the same dihedral angle
corresponds to the ELEC14 MODELLER term; the remaining
longer-range contribution corresponds to the ELEC term.
The first derivatives are:
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Bozidar BJ Jerkovic
2001-12-21