noexitonerror
noexitonerror Normally CPPTRAJ will exit if actions fail to initialize properly. If noexitonerror is specified, CPPTRAJ will attempt to continue past such errors. This is the default if in interactive mode.
Tools and information for AMBER and CPPTRAJ examples
Updated: April 5, 2022
noexitonerror Normally CPPTRAJ will exit if actions fail to initialize properly. If noexitonerror is specified, CPPTRAJ will attempt to continue past such errors. This is the default if in interactive mode.
Updated: April 5, 2022
noprogress Do not display read progress during trajectory processing.
Updated: March 27, 2019
Change the output precision of data sets precision {<filename> | <dataset arg>} [<width>] [<precision>] Set the precision for all data sets in data file <filename> or data set(s) specified by <dataset arg> to width.precision, where width is the… Read More
Updated: March 27, 2019
Read CPPTRAJ input from a file readinput <filename> Read CPPTRAJ commands from file <filename>.
Updated: March 27, 2019
Remove specified data set(s) removedata <arg> Remove data set corresponding to <arg>.
Updated: February 12, 2020
Generate Amber-style distance/angle/torsion restraints rst <mask1> <mask2> [<mask3>] [<mask4>] r1 <r1> r2 <r2> r3 <r3> r4 <r4> rk2 <rk2> rk3 <rk3> {[parm <parmfile / tag> | parmindex <#>]}[{ref <refname> | refindex <#> | reference} [offset <off>] [width <width>]]… Read More
Updated: March 27, 2019
Print the results of an atom mask expression select <mask> Prints the number of selected atoms corresponding to the given mask, as well as the atom numbers with format: Selected = <#atom1> <#atom2> … This does not affect… Read More
Updated: March 27, 2019
Print the results of a data set selection expression selectds <dataset arg> Show the results of a data set selection. Data set selection has the format: <name>[<aspect>]:<index> Either the [<aspect>] or the <index> arguments may be omitted. A… Read More
Updated: April 11, 2023
Immediately write data to a file or write to all current data files write [<filename> <datasetname0> [<datasetname1> …]] [<DataFile Options>] With no arguments, write all files currently in the data file list. Otherwise, write specified… Read More
Updated: March 27, 2019
List various objects in the CPPTRAJ state list <type> (<type> = actions,trajin,trajout,ref,parm,analysis,datafile,dataset) List the currently loaded objects of <type>.
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