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pair_hbond_dreiding.tex
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Sat, Mar 22, 08:38
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text/x-tex
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Mon, Mar 24, 08:38 (2 d)
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rLAMMPS lammps
pair_hbond_dreiding.tex
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\documentstyle
[12pt]
{
article
}
\begin
{
document
}
\begin
{
eqnarray*
}
E
&
=
&
\left
[LJ(r) | Morse(r) \right]
\qquad
\qquad
\qquad
r < r
_{
\rm
in
}
\\
&
=
&
S(r) *
\left
[LJ(r) | Morse(r) \right]
\qquad
\qquad
r
_{
\rm
in
}
< r < r
_{
\rm
out
}
\\
&
=
&
0
\qquad
\qquad
\qquad
\qquad
\qquad
\qquad
\qquad
r > r
_{
\rm
out
}
\\
LJ(r)
&
=
&
AR
^{
-12
}
-BR
^{
-10
}
cos
^
n
\theta
=
\epsilon\left\lbrace
5
\left
[ \frac{\sigma}{r}\right]
^{
12
}
-
6
\left
[ \frac{\sigma}{r}\right]
^{
10
}
\right\rbrace
cos
^
n
\theta\\
Morse(r)
&
=
&
D
_
0
\left\lbrace
\chi
^
2 - 2
\chi\right\rbrace
cos
^
n
\theta
=
D
_{
0
}
\left\lbrace
e
^{
- 2
\alpha
(r - r
_
0)
}
- 2 e
^{
-
\alpha
(r - r
_
0)
}
\right\rbrace
cos
^
n
\theta
\\
S(r)
&
=
&
\frac
{
\left
[r_{\rm out}^2 - r^2\right]
^
2
\left
[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]
}
{
\left
[r_{\rm out}^2 - {r_{\rm in}}^2\right]
^
3
}
\end
{
eqnarray*
}
\end
{
document
}
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