diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt index 7fb0ff696652b6607ea1a56226826ec496971324..e4a0df29ccf11e194b322ac8cdd203075e9e012f 100644 --- a/doc/fix_gcmc.txt +++ b/doc/fix_gcmc.txt @@ -23,7 +23,7 @@ T = temperature of the ideal gas reservoir (temperature units) :l mu = chemical potential of the ideal gas reservoir (energy units) :l translate = maximum Monte Carlo translation distance (length units) :l zero or more keyword/value pairs may be appended to args :l -keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, or {intra_energy} +keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energy}, {charge}, {group}, {grouptype}, {intra_energy}, or {tfac_insert} {mol} value = template-ID template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command {shake} value = fix-ID @@ -40,7 +40,8 @@ keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energ {grouptype} values = type group-ID type = atom type (int) group-ID = group-ID for inserted atoms (string) - {intra_energy} value = intramolecular energy (energy units) :pre + {intra_energy} value = intramolecular energy (energy units) + {tfac_insert} value = scale up/down temperature of inserted atoms (unitless) :pre :ule [Examples:] @@ -131,7 +132,9 @@ distance. See the "neighbor"_neighbor.html command for details. When an atom or molecule is to be inserted, its coordinates are chosen at a random position within the current simulation cell or region, and new atom velocities are randomly chosen from -the specified temperature distribution given by T. Relative +the specified temperature distribution given by T. The effective +temperature for new atom velocities can be increased or decreased +using the optional keyword {tfac_insert} (see below). Relative coordinates for atoms in a molecule are taken from the template molecule provided by the user. The center of mass of the molecule is placed at the insertion point. The orientation of the molecule @@ -217,6 +220,19 @@ deleted. For molecules that have a non-zero intramolecular energy, this will ensure roughly the same behavior whether or not the {full_energy} option is used. +Inserted atoms and molecules are assigned random velocities based on the +specified temperature T. Because the relative velocity of +all atoms in the molecule is zero, this may result in inserted molecules +that are systematically too cold. In addition, the intramolecular potential +energy of the inserted molecule may casue the kinetic energy +of the molecule to quickly increase or decrease after insertion. +The {tfac_insert} keyword allows the user to counteract these effects +by changing the temperature used to assign velocities to +inserted atoms and molecules by a constant factor. For a +particular application, some experimentation may be required +to find a value of {tfac_insert} that results in inserted molecules that +equilibrate quickly to the correct temperature. + Some fixes have an associated potential energy. Examples of such fixes include: "efield"_fix_efield.html, "gravity"_fix_gravity.html, "addforce"_fix_addforce.html, "langevin"_fix_langevin.html,