The degrees-of-freedom removed by rigid bodies are accounted for in -temperature and pressure computations. Similary, the rigid body -contribution to the pressure virial is also accounted for. The latter +temperature and pressure computations. Similary, the rigid body +contribution to the pressure virial is also accounted for. The latter is only correct if forces within the bodies have been turned off, and there is only a single fix rigid defined. For each linear rigid body -of three or more atoms, one degree-of-freedom must be added using a -compute_modify command (i.e. for a simulation of 10 -such rigid bodies, use "compute_modify mine extra -7", where 3 is the -default setting and -10 degrees-of-freedom are subtracted). +of three or more atoms, one degree-of-freedom must be subtracted using +a compute_modify command (i.e. for a simulation of 10 such rigid +bodies, use "compute_modify thermo_temp extra 13", after the +thermo_style command, where 3 is the default setting and an additional +10 degrees-of-freedom are subtracted).
Note that this fix uses constant-energy integration, so you may need to impose additional constraints to control the temperature of an diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt index db0b5f8720..2217ec7e43 100644 --- a/doc/fix_rigid.txt +++ b/doc/fix_rigid.txt @@ -62,14 +62,15 @@ includes all the desired rigid bodies. LAMMPS will allow multiple rigid fixes to be defined, but it is more expensive. The degrees-of-freedom removed by rigid bodies are accounted for in -temperature and pressure computations. Similary, the rigid body -contribution to the pressure virial is also accounted for. The latter +temperature and pressure computations. Similary, the rigid body +contribution to the pressure virial is also accounted for. The latter is only correct if forces within the bodies have been turned off, and there is only a single fix rigid defined. For each linear rigid body -of three or more atoms, one degree-of-freedom must be added using a -"compute_modify"_compute_modify.html command (i.e. for a simulation of 10 -such rigid bodies, use "compute_modify mine extra -7", where 3 is the -default setting and -10 degrees-of-freedom are subtracted). +of three or more atoms, one degree-of-freedom must be subtracted using +a compute_modify command (i.e. for a simulation of 10 such rigid +bodies, use "compute_modify thermo_temp extra 13", after the +thermo_style command, where 3 is the default setting and an additional +10 degrees-of-freedom are subtracted). Note that this fix uses constant-energy integration, so you may need to impose additional constraints to control the temperature of an