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Document bondparminfo
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drroe committed Aug 29, 2024
1 parent 1b2f07e commit b590c99
Showing 1 changed file with 82 additions and 1 deletion.
83 changes: 82 additions & 1 deletion doc/cpptraj.lyx
Original file line number Diff line number Diff line change
Expand Up @@ -14247,7 +14247,7 @@ The following topology related commands are available:
\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="22" columns="2">
<lyxtabular version="3" rows="23" columns="2">
<features tabularvalignment="middle">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
Expand Down Expand Up @@ -14345,6 +14345,26 @@ Print bond info for selected atoms.
<cell alignment="center" valignment="top" topline="true" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
bondparminfo
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" leftline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Print the bond parameter table.
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" topline="true" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
change
\end_layout
Expand Down Expand Up @@ -15057,6 +15077,67 @@ If 2 masks are given instead of 1,
print info for bonds with first atom in <mask1> and second atom in <mask2>.
\end_layout

\begin_layout Subsection
bondparminfo
\end_layout

\begin_layout LyX-Code
bondparminfo [parm <name> | crdset <set> | parmindex <#> | <#>] [out <file>]
\end_layout

\begin_deeper
\begin_layout Description
[parm
\begin_inset space ~
\end_inset

<name>
\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>] 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
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