From 4421843604c090ef8e776ca32bdab2a6da74f33b Mon Sep 17 00:00:00 2001 From: tc387 Date: Fri, 5 Feb 2021 19:00:33 -0600 Subject: [PATCH] fixed Latex doc error #2 --- doc/src/fix_charge_regulation.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index d2384fdc13..a98288eb51 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -106,7 +106,7 @@ If neither the acid or the base type is specified, for example, the fix simply inserts or deletes an ion pair of a free cation (atom type 4) and a free anion (atom type 5) as done in a conventional grand-canonical MC simulation. -The fix is compatible with LAMMPS sub-packages such as *molecule* or *rigid*. That said, the acid and base particles can be part of larger molecules or rigid bodies. Free ions that are inserted to or deleted from the system must be deļ¬ned as single particles (no bonded interactions allowed) and cannot be part of larger molecules or rigid bodies. If *molecule* package is used, all inserted ions have a molecule ID equal to zero. +The fix is compatible with LAMMPS sub-packages such as *molecule* or *rigid*. That said, the acid and base particles can be part of larger molecules or rigid bodies. Free ions that are inserted to or deleted from the system must be defined as single particles (no bonded interactions allowed) and cannot be part of larger molecules or rigid bodies. If *molecule* package is used, all inserted ions have a molecule ID equal to zero. Note that LAMMPS implicitly assumes a constant number of particles (degrees of freedom). Since using this fix alters the total number of particles during the simulation, any thermostat used by LAMMPS, such as NVT or Langevin, must use a dynamic calculation of system temperature. This can be achieved by specifying a dynamic temperature compute (e.g. dtemp) and using it with the desired thermostat, e.g. a Langevin thermostat: