Category: CPPTRAJ

parsetiming

Parse timing data from CPPTRAJ output. parsetiming … [out ] [name ] [sortby {time|cores|filename}] [includebad] [showdetails] [type {trajproc|trajread|actframe}] [reverse] [groupout [grouptype {prefix|name|kind}]] <filename args> Files containing CPPTRAJ output to get timing data from. [out <file>] Write total sorted… Read More

updateparameters

Update/add parameters in/to a topology. parm <name> | parmindex <#> setname <parm set> parm <name> | parmindex <#> Topology to update. setname <parm set> Topology or parameter data set containing parameters to use. NOTE: This command is provided… Read More

printub | ubinfo

Print Urey-Bradley info for selected atoms. printub [parm <name> | parmindex <#> | <#>] [<mask1>] [<mask2>] [out <file>] [parm <name> | parmindex <#> | <#>] Name/tag or index of topology. Default is first loaded topology. [<mask1>] Atoms to… Read More

avgbox

Calculate average unit cell (box), primarily for unwrapping NPT trajectories. avgbox [name ] [out ] [name ] Average unit cell data set name.        [out <file>] File to write average unit cell data to. DataSets created:… Read More