Tools and information for AMBER and CPPTRAJ examples
Updated: March 27, 2019
Clear various objects from the CPPTRAJ state clear [{all | <type>}] <type> = actions, trajin, trajout, ref, parm, analysis, datafile, dataset Clear list of indicated type, or all lists if ’all’ specified. Note that when clearing actions or… Read More
Updated: April 11, 2023
Create (but do not yet write) a data file create <filename> <datasetname0> [<datasetname1> …] [<DataFile Options>] Add specified data sets to the data file named <filename>; if the file does not exist, it will be added to the… Read More
Updated: May 31, 2019
Used to manipulate data files datafile <filename> <datafile arg> Used to manipulate data files. Pass <datafile arg> to data file <filename>. See Data Files Options for more details.
Updated: March 27, 2019
Filter data sets based on given criteria datafilter <dataset arg> min <min> max <max> [out <file> [name <setname>]] <dataset arg> min <min> max <max> Data set and min/max cutoffs to use; can specify more than once. [out <file>]… Read More
Updated: November 18, 2023
Use to manipulate data sets dataset { legend <legend> <set> | makexy <Xset> <Yset> [name <name>] | vectorcoord {X|Y|Z} <set> [name <name>] | cat <set0> <set1> … [name <name>] [nooffset] | make2d <1D set>… Read More
Updated: April 5, 2022
Set debug level. Higher levels give more info debug [<type>] <#> <type> = actions, trajin, trajout, ref, parm, analysis, datafile, dataset Set the level of debug information to print. In general the higher the <#> the more information… Read More
Posted: February 25, 2019
Exit normally.
Updated: March 20, 2019
Begin trajectory processing, followed by analysis and datafile write.
Updated: March 27, 2019
Provide help for commands help {[<command>] | General | Action | Analysis | Topology | Trajectory} By itself, list all commands known to CPPTRAJ. If given with a command, print help for that command. Otherwise, list all commands… Read More
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.
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