diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst index 2b858f9da3..7c3c8e72fc 100644 --- a/doc/src/fix_electrode_conp.rst +++ b/doc/src/fix_electrode_conp.rst @@ -139,17 +139,22 @@ For both *cg* methods, the command must specify the conjugate gradient tolerance. *fix electrode/thermo* currently only supports the *mat_inv* algorithm. -For *fix electrode/conp*, the keyword *symm* can be set *on* (or *off*) to turn -on (or turn off) the constraint requiring total electrode charge to be zero. -With *symm off*, the potentials specified are absolute potentials, but the -charge configurations satisfying them may add up to an overall non-zero, varying +The keyword *symm* can be set *on* (or *off*) to turn on (or turn off) +the capacitance matrix constraint that sets total electrode charge to be zero. +This has slightly different effects for each *fix electrode* variant. +For *fix electrode/conp*, with *symm off*, the potentials specified are absolute potentials, +but the charge configurations satisfying them may add up to an overall non-zero, varying charge for the electrodes (and thus the simulation box). With *symm on*, the -total charge over all electrode groups is constrained to zero. +total charge over all electrode groups is constrained to zero, and +potential differences rather than absolute potentials are the physically relevant quantities. -The *symm* keyword is not allowed for *electrode/conq*, for which overall -neutrality is explicitly obeyed or violated by the user input, and for -*electrode/thermo*, for which overall neutrality is always automatically -imposed. +For *fix electrode/conq*, with *symm off*, overall neutrality is explicitly obeyed or +violated by the user input (which is not checked!). With *symm on*, overall neutrality +is ensured by ignoring the user-input charge for the last listed electrode (instead, +its charge will always be minus the total sum of all other electrode charges). For +*fix electrode/thermo*, overall neutrality is always automatically imposed for any setting +of *symm*, but *symm on* allows finite-field mode (*ffield on*, described below) +for faster simulations. For all three fixes, any potential (or charge for *conq*) can be specified as an equal-style variable prefixed with "v\_". For example, the following code will @@ -213,7 +218,8 @@ by cell length. The internal commands use variable so that the electric field will correctly vary with changing potentials in the correct way (for example with equal-style potential difference or with *fix electrode/conq*). This keyword requires two electrodes and will issue an error with any other number of -electrodes. +electrodes. This keyword requires electroneutrality to be imposed (*symm on*) +and will issue an error otherwise. For all versions of the fix, the keyword-value *etypes on* enables type-based optimized neighbor lists. With this feature enabled, LAMMPS provides the fix