temperature
Calculate system temperature using velocities of specified atoms.
temperature [<name>] {frame | [<mask>] [ntc <#>]} [out <filename>]
[<name>]
Data set name.
frame
Do not calculate temperature; use existing frame temperature.
[<mask>]
Atoms to calculate temperature for.
[ntc <#>]
Value of SHAKE bond constraint: 1 – none, 2 – bonds to H, 3- all bonds (equivalent to SANDER/PMEMD).
[out <filename>]
File to write values to.
Calculate temperature in frame based on velocity information. If ’frame’ is specified just use frame temperature (read in from e.g. REMD trajectory).