Dear Ge Song,

For compute temp:

(from: http://lammps.sandia.gov/doc/compute_temp.html)

This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as fix shake and fix rigid. This means the temperature of groups of atoms that include these constraints will be computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the *extra* option of the compute_modify command.

For compute temp/region:

http://lammps.sandia.gov/doc/compute_temp_region.html

Unlike other compute styles that calculate temperature, this compute does NOT currently subtract out degrees-of-freedom due to fixes that constrain molecular motion, such as fix shake and fix rigid. If needed the subtracted degrees-of-freedom can be altered using the *extra* option of the compute_modify command.

Best,

Mario

Message: 7