[lammps-users] about compute temp and temp/region

LAMMPS LAMMPS Mailing List Mirror
1

Dear sir:
i met the question when using lammps: i use the command “compute temp” and “compute temp/region” respectively to calculate the temparature of water molecules in the simulation, and the region contains water molecules only,and the two commands calculate the same group of water, but the two compute command gave different temperature value, what’s tha problem? Thanks for any feedback.

Ge Song
PHD candidate
Ge Song
Engineering mechanics,
Tsinghua university,
Beijing, China

2

Maybe this, from the compute temp/region doc page:

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

Steve

2010/3/19 gesong <[email protected]...>: