createcrd
Create a COORDS set during a run This command is actually an Action that can be used to create COORDS data sets during trajectory processing, see the createcrd command.
Tools and information for AMBER and CPPTRAJ examples
Updated: March 27, 2019
Create a COORDS set during a run This command is actually an Action that can be used to create COORDS data sets during trajectory processing, see the createcrd command.
Updated: December 1, 2022
Create or append to a COORDS set from a file loadcrd <filename> [parm <parm> | parmindex<#>] [<trajin args>] [name <name>] [prec {single|double} <filename> Trajectory file to load. [parm <parmle/tag>] Topology filename/tag to associate with trajectory (default first topology)…. Read More
Updated: April 5, 2022
Create special COORDS set where frames remain on disk loadtraj name <setname> [<filename>] This command functions in two ways. If <filename> is not provided, all currently loaded input trajectories (from trajin commands) are added to TRAJ data set… Read More
Updated: March 27, 2019
Rotate specified dihedral(s) in given COORDS set by specific interval or to random values permutedihedrals crdset <COORDS set> resrange <range> [{interval | random}] [outtraj <filename> [<outfmt>]] [crdout <output COORDS>] [<dihedral types>] Options for ’random’: [rseed <rseed>] [out <#… Read More
Updated: March 27, 2019
Rotate specified dihedral to specified value or by given increment rotatedihedral crdset <COORDS set> [frame <#>] [name <output set name>] {value <value> | increment <increment>} { <mask1> <mask2> <mask3> <mask4> | res <#> type <dih type> } <dih… Read More
Updated: March 27, 2019
Load a single trajectory frame as a reference. reference <name> [<frame#>] [<mask>] ([tag]) [lastframe] [crdset][parm <parmfile / tag> | parmindex <#>] <name> File name (or COORDS set name if ’crdset’ specified) to read in as reference; any trajectory… Read More
Updated: March 27, 2019
Run a single Action on a COORDS set
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