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.

 where n is the number of three-body potentials to be entered. There follows n records, each specifying a particular three body potential in the following manner:


		 atmnam 1 		 a8 		 first atom type 

atmnam 2 a8 second atom type (central site)
atmnam 3 a8 third atom type
key a4 potential key. See table 4.13

Table 4.13: Three-body potentials
key potential type Variables (1-4) functional form\dag
             
thrm Truncated harmonic $k$ $\theta_{0}$ $\rho$   $U(\theta)=
{k\over 2} (\theta - \theta_0)^2 \exp[-(r_{ij}^8 + r_{ik}^8)/\rho^8]$
             
shrm Screened harmonic $k$ $\theta_{0}$ $\rho_{1}$ $\rho_{2}$ $U(\theta)= {k\over 2} (\theta - \theta_0)^2\exp[-(r_{ij}/\rho_1 +
r_{ik}/\rho_2)]$
             
bvs1 Screened Vessal[24] $k$ $\theta_{0}$ $\rho_{1}$ $\rho_{2}$ $U(\theta)= {k \over 8(\theta-\theta_0)^2}\left\{ \left[
(\theta_0 -\pi)^2 -(\theta-\pi)^2\right]^2\right\}$
            $\exp[-(r_{ij}/\rho_1 + r_{ik}/\rho_2)]$
             
bvs2 Truncated Vessal[25] $k$ $\theta_{0}$ $a$ $\rho$ $U(\theta)= k\big[ \theta^a (\theta-\theta_0)^2
(\theta+\theta_0-2\pi)^2 - {a\over 2} \pi^{a-1}$
            $(\theta-\theta_0)^2(\pi - \theta_0)^3\big]
\exp[-(r_{ij}^8 + r_{ik}^8)/\rho^8]$
             
hbnd H-bond [8] $D_{hb}$ $R_{hb}$     $U(\theta)=D_{hb}cos^{4}(\theta)[5(R_{hb}/r_{jk})^{12}-6(R_{hb}/r_{jk})^{10}]$
\dag$\theta$ is the a-b-c angle.  
   



		 variable 1 		 real 		 potential parameter see table4.13

variable 2 real potential parameter see table4.13
variable 3 real potential parameter see table4.13
variable 4 real potential parameter see table4.13
variable 5 real cutoff range for this potential (Å)

The variables pertaining to each potential are described in table 4.13. Note that the fifth variable is the range at which the three body potential is truncated. The distance is in Å, measured from the central atom.

The specification of four body potentials is initiated by the directive:


next up previous contents index
Next: fbp n Up: Non-bonded Interactions Previous: tbp n   Contents   Index
W Smith 2003-05-12