forked from lijiext/lammps
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20a9ffe69d
commit
2708c86836
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@ -79,8 +79,8 @@ part of bonds, angles, etc.
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NOTE: One data structure that is not updated when a bond breaks are
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NOTE: One data structure that is not updated when a bond breaks are
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the molecule IDs stored by each atom. Even though one molecule
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the molecule IDs stored by each atom. Even though one molecule
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becomes two moleclues due to the broken bond, all atoms in both new
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becomes two molecules due to the broken bond, all atoms in both new
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moleclues retain their original molecule IDs.
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molecules retain their original molecule IDs.
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Computationally, each timestep this fix operates, it loops over all
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Computationally, each timestep this fix operates, it loops over all
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the bonds in the system and computes distances between pairs of bonded
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the bonds in the system and computes distances between pairs of bonded
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@ -118,8 +118,8 @@ of new bonds, angles, etc.
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NOTE: One data structure that is not updated when a bond breaks are
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NOTE: One data structure that is not updated when a bond breaks are
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the molecule IDs stored by each atom. Even though two molecules
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the molecule IDs stored by each atom. Even though two molecules
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become one moleclue due to the created bond, all atoms in the new
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become one molecule due to the created bond, all atoms in the new
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moleclue retain their original molecule IDs.
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molecule retain their original molecule IDs.
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If the {atype} keyword is used and if an angle potential is defined
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If the {atype} keyword is used and if an angle potential is defined
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via the "angle_style"_angle_style.html command, then any new 3-body
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via the "angle_style"_angle_style.html command, then any new 3-body
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@ -15,7 +15,7 @@ fix ID group-ID deposit N type M seed keyword values ... :pre
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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deposit = style name of this fix command :l
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deposit = style name of this fix command :l
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N = # of atoms or molecules to insert :l
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N = # of atoms or molecules to insert :l
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type = atom type to assign to inserted atoms (offset for moleclue insertion) :l
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type = atom type to assign to inserted atoms (offset for molecule insertion) :l
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M = insert a single atom or molecule every M steps :l
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M = insert a single atom or molecule every M steps :l
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seed = random # seed (positive integer) :l
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seed = random # seed (positive integer) :l
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one or more keyword/value pairs may be appended to args :l
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one or more keyword/value pairs may be appended to args :l
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@ -31,7 +31,7 @@ fix 1 solvent evaporate 1000 10 surface 38277 molecule yes :pre
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[Description:]
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[Description:]
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Remove M atoms from the simulation every N steps. This can be used,
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Remove M atoms from the simulation every N steps. This can be used,
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for example, to model evaporation of solvent particles or moleclues
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for example, to model evaporation of solvent particles or molecules
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(i.e. drying) of a system. Every N steps, the number of atoms in the
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(i.e. drying) of a system. Every N steps, the number of atoms in the
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fix group and within the specifed region are counted. M of these are
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fix group and within the specifed region are counted. M of these are
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chosen at random and deleted. If there are less than M eligible
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chosen at random and deleted. If there are less than M eligible
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