diff --git a/doc/Eqs/fix_ti_rs_force.jpg b/doc/Eqs/fix_ti_rs_force.jpg new file mode 100644 index 0000000000..a09bcb66c5 Binary files /dev/null and b/doc/Eqs/fix_ti_rs_force.jpg differ diff --git a/doc/Eqs/fix_ti_rs_force.tex b/doc/Eqs/fix_ti_rs_force.tex new file mode 100644 index 0000000000..849c0ccc97 --- /dev/null +++ b/doc/Eqs/fix_ti_rs_force.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +$$ + F_{\text{total}} = \lambda F_{\text{int}} +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_rs_function_1.jpg b/doc/Eqs/fix_ti_rs_function_1.jpg new file mode 100644 index 0000000000..478dc5781d Binary files /dev/null and b/doc/Eqs/fix_ti_rs_function_1.jpg differ diff --git a/doc/Eqs/fix_ti_rs_function_1.tex b/doc/Eqs/fix_ti_rs_function_1.tex new file mode 100644 index 0000000000..033d8d7559 --- /dev/null +++ b/doc/Eqs/fix_ti_rs_function_1.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \lambda(\tau) = \lambda_i + \tau \left( \lambda_f - \lambda_i \right) +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_rs_function_2.jpg b/doc/Eqs/fix_ti_rs_function_2.jpg new file mode 100644 index 0000000000..4fbfe45c63 Binary files /dev/null and b/doc/Eqs/fix_ti_rs_function_2.jpg differ diff --git a/doc/Eqs/fix_ti_rs_function_2.tex b/doc/Eqs/fix_ti_rs_function_2.tex new file mode 100644 index 0000000000..a1dd377dcc --- /dev/null +++ b/doc/Eqs/fix_ti_rs_function_2.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \lambda(\tau) = \frac{\lambda_i}{1 + \tau \left( \frac{\lambda_i}{\lambda_f} - 1 \right)} +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_rs_function_3.jpg b/doc/Eqs/fix_ti_rs_function_3.jpg new file mode 100644 index 0000000000..94ab0f468c Binary files /dev/null and b/doc/Eqs/fix_ti_rs_function_3.jpg differ diff --git a/doc/Eqs/fix_ti_rs_function_3.tex b/doc/Eqs/fix_ti_rs_function_3.tex new file mode 100644 index 0000000000..2d2790fa97 --- /dev/null +++ b/doc/Eqs/fix_ti_rs_function_3.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \lambda(\tau) = \frac{\lambda_i}{ 1 + \log_2(1+\tau) \left( \frac{\lambda_i}{\lambda_f} - 1 \right)} +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_spring_force.jpg b/doc/Eqs/fix_ti_spring_force.jpg new file mode 100644 index 0000000000..347102b3e7 Binary files /dev/null and b/doc/Eqs/fix_ti_spring_force.jpg differ diff --git a/doc/Eqs/fix_ti_spring_force.tex b/doc/Eqs/fix_ti_spring_force.tex new file mode 100644 index 0000000000..0acd0e54ae --- /dev/null +++ b/doc/Eqs/fix_ti_spring_force.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +$$ + F_{\text{total}} = \left( 1-\lambda \right) F_{\text{solid}} + \lambda F_{\text{harm}} +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_spring_function_1.jpg b/doc/Eqs/fix_ti_spring_function_1.jpg new file mode 100644 index 0000000000..8d3c9a78e3 Binary files /dev/null and b/doc/Eqs/fix_ti_spring_function_1.jpg differ diff --git a/doc/Eqs/fix_ti_spring_function_1.tex b/doc/Eqs/fix_ti_spring_function_1.tex new file mode 100644 index 0000000000..0673410b00 --- /dev/null +++ b/doc/Eqs/fix_ti_spring_function_1.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \lambda(\tau) = \tau +$$ + +\end{document} diff --git a/doc/Eqs/fix_ti_spring_function_2.jpg b/doc/Eqs/fix_ti_spring_function_2.jpg new file mode 100644 index 0000000000..96a17e63e6 Binary files /dev/null and b/doc/Eqs/fix_ti_spring_function_2.jpg differ diff --git a/doc/Eqs/fix_ti_spring_function_2.tex b/doc/Eqs/fix_ti_spring_function_2.tex new file mode 100644 index 0000000000..f2cb51e47d --- /dev/null +++ b/doc/Eqs/fix_ti_spring_function_2.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + \lambda(\tau) = \tau^5 \left( 70 \tau^4 - 315 \tau^3 + 540 \tau^2 - 420 \tau + 126 \right) +$$ + +\end{document} diff --git a/doc/compute_ti.html b/doc/compute_ti.html index ae98598362..5a7ef6e1ed 100644 --- a/doc/compute_ti.html +++ b/doc/compute_ti.html @@ -84,7 +84,7 @@ 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. The first is specified as v_name1, where @@ -113,6 +113,8 @@ command.

More details about the exact functional forms for the computation of du/dl can be found in the paper by Eike.

+
+

Output info:

This compute calculates a global scalar, namely dUs/dlambda. This @@ -127,8 +129,8 @@ options.

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 for more info.

Related commands: @@ -137,6 +139,8 @@ LAMMPS section for more info.

Default: none

+
+

(Eike) Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006). diff --git a/doc/compute_ti.txt b/doc/compute_ti.txt index 1ab13e5a97..8ba147e50c 100644 --- a/doc/compute_ti.txt +++ b/doc/compute_ti.txt @@ -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 + [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).