git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10954 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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doc/Eqs/fix_ti_rs_force.jpg
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doc/Eqs/fix_ti_rs_force.tex
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\documentclass[12pt]{article}
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\usepackage{amsmath}
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\begin{document}
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$$
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F_{\text{total}} = \lambda F_{\text{int}}
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$$
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\end{document}
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doc/Eqs/fix_ti_rs_function_1.jpg
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doc/Eqs/fix_ti_rs_function_1.tex
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\documentclass[12pt]{article}
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\begin{document}
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$$
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\lambda(\tau) = \lambda_i + \tau \left( \lambda_f - \lambda_i \right)
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$$
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\end{document}
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doc/Eqs/fix_ti_rs_function_2.jpg
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doc/Eqs/fix_ti_rs_function_2.tex
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\documentclass[12pt]{article}
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\begin{document}
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$$
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\lambda(\tau) = \frac{\lambda_i}{1 + \tau \left( \frac{\lambda_i}{\lambda_f} - 1 \right)}
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$$
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\end{document}
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doc/Eqs/fix_ti_rs_function_3.jpg
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doc/Eqs/fix_ti_rs_function_3.tex
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\documentclass[12pt]{article}
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\begin{document}
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$$
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\lambda(\tau) = \frac{\lambda_i}{ 1 + \log_2(1+\tau) \left( \frac{\lambda_i}{\lambda_f} - 1 \right)}
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$$
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\end{document}
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doc/Eqs/fix_ti_spring_force.jpg
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doc/Eqs/fix_ti_spring_force.tex
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\documentclass[12pt]{article}
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\usepackage{amsmath}
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\begin{document}
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$$
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F_{\text{total}} = \left( 1-\lambda \right) F_{\text{solid}} + \lambda F_{\text{harm}}
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$$
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\end{document}
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doc/Eqs/fix_ti_spring_function_1.jpg
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doc/Eqs/fix_ti_spring_function_1.tex
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\documentclass[12pt]{article}
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\begin{document}
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$$
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\lambda(\tau) = \tau
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$$
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\end{document}
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doc/Eqs/fix_ti_spring_function_2.jpg
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doc/Eqs/fix_ti_spring_function_2.tex
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\documentclass[12pt]{article}
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\begin{document}
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$$
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\lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 - 420 \tau + 126 \right)
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$$
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\end{document}
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@ -84,7 +84,7 @@ wildcard asterisk can be used in place of or in conjunction with the
|
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an asterisk with no numeric values means all types from 1 to N. A
|
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leading asterisk means all types from 1 to n (inclusive). A trailing
|
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asterisk means all types from n to N (inclusive). A middle asterisk
|
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means all types from m to n (inclusive).
|
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means all types from m to n (inclusive).
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</P>
|
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<P>You also specify two functions, as <A HREF = "variable.html">equal-style
|
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variables</A>. The first is specified as <I>v_name1</I>, where
|
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@ -113,6 +113,8 @@ command.
|
||||
<P>More details about the exact functional forms for the computation of
|
||||
du/dl can be found in the paper by <A HREF = "#Eike">Eike</A>.
|
||||
</P>
|
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<HR>
|
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<P><B>Output info:</B>
|
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</P>
|
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<P>This compute calculates a global scalar, namely dUs/dlambda. This
|
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@ -127,8 +129,8 @@ options.
|
||||
</P>
|
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<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This compute is part of the MISC package. It is only enabled if LAMMPS
|
||||
was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
<P>This compute is part of the MISC package. It is only enabled if
|
||||
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
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<P><B>Related commands:</B>
|
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@ -137,6 +139,8 @@ LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
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<HR>
|
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|
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<A NAME = "Eike"></A>
|
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|
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<P><B>(Eike)</B> Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).
|
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|
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@ -76,7 +76,7 @@ wildcard asterisk can be used in place of or in conjunction with the
|
||||
an asterisk with no numeric values means all types from 1 to N. A
|
||||
leading asterisk means all types from 1 to n (inclusive). A trailing
|
||||
asterisk means all types from n to N (inclusive). A middle asterisk
|
||||
means all types from m to n (inclusive).
|
||||
means all types from m to n (inclusive).
|
||||
|
||||
You also specify two functions, as "equal-style
|
||||
variables"_variable.html. The first is specified as {v_name1}, where
|
||||
@ -105,6 +105,8 @@ command.
|
||||
More details about the exact functional forms for the computation of
|
||||
du/dl can be found in the paper by "Eike"_#Eike.
|
||||
|
||||
:line
|
||||
|
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[Output info:]
|
||||
|
||||
This compute calculates a global scalar, namely dUs/dlambda. This
|
||||
@ -119,8 +121,8 @@ The scalar value will be in energy "units"_units.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This compute is part of the MISC package. It is only enabled if LAMMPS
|
||||
was built with that package. See the "Making
|
||||
This compute is part of the MISC package. It is only enabled if
|
||||
LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
[Related commands:]
|
||||
@ -129,5 +131,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
[Default:] none
|
||||
|
||||
:line
|
||||
|
||||
:link(Eike)
|
||||
[(Eike)] Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).
|
||||
|
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