From b590c998f9cc8e3dba1a8a847992fa4195e4d53c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 29 Aug 2024 09:56:55 -0400 Subject: [PATCH] Document bondparminfo --- doc/cpptraj.lyx | 83 ++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 82 insertions(+), 1 deletion(-) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 2930deb75b..e5e4735229 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -14247,7 +14247,7 @@ The following topology related commands are available: \begin_layout Standard \align center \begin_inset Tabular - + @@ -14345,6 +14345,26 @@ Print bond info for selected atoms. \begin_inset Text +\begin_layout Plain Layout +bondparminfo +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Print the bond parameter table. +\end_layout + +\end_inset + + + + +\begin_inset Text + \begin_layout Plain Layout change \end_layout @@ -15057,6 +15077,67 @@ If 2 masks are given instead of 1, print info for bonds with first atom in and second atom in . \end_layout +\begin_layout Subsection +bondparminfo +\end_layout + +\begin_layout LyX-Code +bondparminfo [parm | crdset | parmindex <#> | <#>] [out ] +\end_layout + +\begin_deeper +\begin_layout Description +[parm +\begin_inset space ~ +\end_inset + + +\begin_inset space ~ +\end_inset + +| +\begin_inset space ~ +\end_inset + +parmindex +\begin_inset space ~ +\end_inset + +<#> +\begin_inset space ~ +\end_inset + +| +\begin_inset space ~ +\end_inset + +<#>] Name/tag or index of topology. + Default is first loaded topology. +\end_layout + +\begin_layout Description +[out +\begin_inset space ~ +\end_inset + +] File to print to (default STDOUT). +\end_layout + +\end_deeper +\begin_layout Standard +Print the bond parameter table with format: +\end_layout + +\begin_layout LyX-Code +#Idx Rk Req +\end_layout + +\begin_layout Standard +Where Idx is the internal bond parameter index, + Rk is the bond force constant (in kcal/mol*Ang^2), + and Req is the bond equilibrium value (in Ang.). +\end_layout + \begin_layout Subsection change \end_layout