The Force Field Equation - various typesettings.
---------------------------- ASCII -----------------------------------
___ 2 ___ 2
V = \ ( K (r-r ) ) + \ (K (theta - theta ) ) +
/__ r 0 /__ theta 0
bonds angles
___
(1/2) \ ( V [1+cos(n phi - gamma)]) +
/__ n
dihedrals
___ [ A C q1 q2 ]
\ [ --- - --- + ----- ]
/__ [ r^12 r^6 D r ]
nonbonded
pairs
Thanks to an unknown contributor to a newsgroup for this ASCII version.
This is the basic additive form as in the Cornell et al. 1995
force field, i.e. omitting polarization as well as the hydrogen
bonding 10-12 term from the Weiner et al. 1984,1986 force field.
---------------------------- LaTeX -----------------------------------
Here is a LaTeX version of the equation that still has the 10-12
term in it (last 3 lines above the "\label" line) and no polarization
terms:
\def\eqnff{E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2
+ \sum_{\rm angles} K_\theta (\theta - \theta_{eq})^2
+ \sum_{\rm dihedrals} {V_n \over 2}
[1 + {\rm cos}(n\phi - \gamma)]
\nonumber\\
+ \sum_{i