diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index da2d2d0058..293cf6ab53 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -7231,7 +7231,7 @@ keyword to allow for additional bonds to be formed *Replacing a fix, but new style != old style* A fix ID can be used a second time, but only if the style matches the - previous fix. In this case it is assumed you with to reset a fix's + previous fix. In this case it is assumed you want to reset a fix's parameters. This error may mean you are mistakenly re-using a fix ID when you do not intend to. diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst index d099348cad..9a958e50d1 100644 --- a/doc/src/fix_rigid.rst +++ b/doc/src/fix_rigid.rst @@ -702,9 +702,10 @@ also accounted for by this fix. ---------- -If your simulation is a hybrid model with a mixture of rigid bodies -and non-rigid particles (e.g. solvent) there are several ways these -rigid fixes can be used in tandem with :doc:`fix nve `, :doc:`fix nvt `, :doc:`fix npt `, and :doc:`fix nph `. +If your simulation is a hybrid model with a mixture of rigid bodies and +non-rigid particles (e.g. solvent) there are several ways these rigid +fixes can be used in tandem with :doc:`fix nve `, :doc:`fix nvt +`, :doc:`fix npt `, and :doc:`fix nph `. If you wish to perform NVE dynamics (no thermostatting or barostatting), use one of 4 NVE rigid styles to integrate the rigid @@ -713,13 +714,17 @@ particles. If you wish to perform NVT dynamics (thermostatting, but no barostatting), you can use one of the 2 NVT rigid styles for the rigid -bodies, and any thermostatting fix for the non-rigid particles (:doc:`fix nvt `, :doc:`fix langevin `, :doc:`fix temp/berendsen `). You can also use one of the -4 NVE rigid styles for the rigid bodies and thermostat them using :doc:`fix langevin ` on the group that contains all the -particles in the rigid bodies. The net force added by :doc:`fix langevin ` to each rigid body effectively thermostats -its translational center-of-mass motion. Not sure how well it does at +bodies, and any thermostatting fix for the non-rigid particles +(:doc:`fix nvt `, :doc:`fix langevin `, :doc:`fix +temp/berendsen `). You can also use one of the 4 +NVE rigid styles for the rigid bodies and thermostat them using +:doc:`fix langevin ` on the group that contains all the +particles in the rigid bodies. The net force added by :doc:`fix +langevin ` to each rigid body effectively thermostats its +translational center-of-mass motion. Not sure how well it does at thermostatting its rotational motion. -If you with to perform NPT or NPH dynamics (barostatting), you cannot +If you wish to perform NPT or NPH dynamics (barostatting), you cannot use both :doc:`fix npt ` and the NPT or NPH rigid styles. This is because there can only be one fix which monitors the global pressure and changes the simulation box dimensions. So you have 3 @@ -727,27 +732,28 @@ choices: * Use one of the 4 NPT or NPH styles for the rigid bodies. Use the *dilate* all option so that it will dilate the positions of the - non-rigid particles as well. Use :doc:`fix nvt ` (or any other - thermostat) for the non-rigid particles. + *non-rigid particles as well. Use :doc:`fix nvt ` (or any + *other thermostat) for the non-rigid particles. * Use :doc:`fix npt ` for the group of non-rigid particles. Use the *dilate* all option so that it will dilate the center-of-mass positions of the rigid bodies as well. Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. * Use :doc:`fix press/berendsen ` to compute the pressure and change the box dimensions. Use one of the 4 NVE or 2 NVT - rigid styles for the rigid bodies. Use :doc:`fix nvt ` (or any - other thermostat) for the non-rigid particles. + rigid styles for the rigid bodies. Use :doc:`fix nvt ` (or + any other thermostat) for the non-rigid particles. In all case, the rigid bodies and non-rigid particles both contribute to the global pressure and the box is scaled the same by any of the barostatting fixes. -You could even use the second and third options for a non-hybrid simulation -consisting of only rigid bodies, assuming you give :doc:`fix npt ` an empty group, though it's an odd thing to do. The -barostatting fixes (:doc:`fix npt ` and :doc:`fix press/berensen `) will monitor the pressure -and change the box dimensions, but not time integrate any particles. -The integration of the rigid bodies will be performed by fix -rigid/nvt. +You could even use the second and third options for a non-hybrid +simulation consisting of only rigid bodies, assuming you give :doc:`fix +npt ` an empty group, though it's an odd thing to do. The +barostatting fixes (:doc:`fix npt ` and :doc:`fix press/berensen +`) will monitor the pressure and change the box +dimensions, but not time integrate any particles. The integration of +the rigid bodies will be performed by fix rigid/nvt. ----------