This fix updates the positions and velocities of the rigid atoms with a constant-energy time integration, so you should not update the same -atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin). +atoms via other fixes (e.g. nve, nvt, npt).
Each body must have two or more atoms. Which atoms are in which bodies can be defined via several options. @@ -78,12 +78,12 @@ of three or more atoms, one degree-of-freedom must be added using a such rigid bodies, use "temp_modify mine extra -7", where 3 is the default setting and -10 degrees-of-freedom are subtracted).
-Note that this fix uses constant-energy integration, so you need to -impose additional constraints to control the temperature of an +
Note that this fix uses constant-energy integration, so you may need +to impose additional constraints to control the temperature of an ensemble of rigid bodies. You can use fix langevin for this purpose to treat the system as effectively immersed in an implicit solvent, i.e. a Brownian dynamics -model. Or you can thermostat the atoms of an explicit solvent +model. Or you can thermostat additional atoms of an explicit solvent directly.
Restrictions: diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt index 86bdb93720..e97f6a4958 100644 --- a/doc/fix_rigid.txt +++ b/doc/fix_rigid.txt @@ -37,7 +37,7 @@ for simulating a system of colloidal particles. This fix updates the positions and velocities of the rigid atoms with a constant-energy time integration, so you should not update the same -atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin). +atoms via other fixes (e.g. nve, nvt, npt). Each body must have two or more atoms. Which atoms are in which bodies can be defined via several options. @@ -71,12 +71,12 @@ of three or more atoms, one degree-of-freedom must be added using a such rigid bodies, use "temp_modify mine extra -7", where 3 is the default setting and -10 degrees-of-freedom are subtracted). -Note that this fix uses constant-energy integration, so you need to -impose additional constraints to control the temperature of an +Note that this fix uses constant-energy integration, so you may need +to impose additional constraints to control the temperature of an ensemble of rigid bodies. You can use "fix langevin"_fix_langevin.html for this purpose to treat the system as effectively immersed in an implicit solvent, i.e. a Brownian dynamics -model. Or you can thermostat the atoms of an explicit solvent +model. Or you can thermostat additional atoms of an explicit solvent directly. [Restrictions:]