Once a trial x,y,z position has been selected, the insertion is only performed if no current atom in the simulation is within a distance R -of any atom in the new particle. Note that the default value for R is -0.0, which will allow atoms to strongly overlap if you are inserting -where other atoms are present. This distance test is performed -independently for each atom in an inserted molecule, based on the -randomly rotated configuration of the molecule. If this test fails, a -new random position within the insertion volume is chosen and another -trial is made. Up to Q attempts are made. If the particle is not -successfully inserted, LAMMPS prints a warning message. +of any atom in the new particle, including the effect of periodic +boundary conditions if applicable. Note that the default value for R +is 0.0, which will allow atoms to strongly overlap if you are +inserting where other atoms are present. This distance test is +performed independently for each atom in an inserted molecule, based +on the randomly rotated configuration of the molecule. If this test +fails, a new random position within the insertion volume is chosen and +another trial is made. Up to Q attempts are made. If the particle is +not successfully inserted, LAMMPS prints a warning message.
The rate option moves the insertion volume in the z direction (3d) or y direction (2d). This enables particles to be inserted from a diff --git a/doc/fix_deposit.txt b/doc/fix_deposit.txt index e78d26a74c..6d2dc9161a 100644 --- a/doc/fix_deposit.txt +++ b/doc/fix_deposit.txt @@ -132,14 +132,15 @@ particles is less than the {delta} setting. Once a trial x,y,z position has been selected, the insertion is only performed if no current atom in the simulation is within a distance R -of any atom in the new particle. Note that the default value for R is -0.0, which will allow atoms to strongly overlap if you are inserting -where other atoms are present. This distance test is performed -independently for each atom in an inserted molecule, based on the -randomly rotated configuration of the molecule. If this test fails, a -new random position within the insertion volume is chosen and another -trial is made. Up to Q attempts are made. If the particle is not -successfully inserted, LAMMPS prints a warning message. +of any atom in the new particle, including the effect of periodic +boundary conditions if applicable. Note that the default value for R +is 0.0, which will allow atoms to strongly overlap if you are +inserting where other atoms are present. This distance test is +performed independently for each atom in an inserted molecule, based +on the randomly rotated configuration of the molecule. If this test +fails, a new random position within the insertion volume is chosen and +another trial is made. Up to Q attempts are made. If the particle is +not successfully inserted, LAMMPS prints a warning message. The {rate} option moves the insertion volume in the z direction (3d) or y direction (2d). This enables particles to be inserted from a diff --git a/doc/fix_pour.html b/doc/fix_pour.html index ae39ae38d1..634bf15ff2 100644 --- a/doc/fix_pour.html +++ b/doc/fix_pour.html @@ -109,12 +109,16 @@ its value.
Each timestep particles are inserted, they are placed randomly inside the insertion volume so as to mimic a stream of poured particles. If -they are molecules they are also oriented randomly. The larger the -volume, the more particles that can be inserted at any one timestep. -Particles are inserted again after enough time has elapsed that the -previously inserted particles fall out of the insertion volume under -the influence of gravity. Insertions continue every so many timesteps -until the desired # of particles has been inserted. +they are molecules they are also oriented randomly. Each atom in the +particle is tested for overlaps with existing particles, including +effects due to periodic boundary conditions if applicable. If an +overlap is detected, another random insertion attempt is made; see the +vol keyword discussion below. The larger the volume of the +insertion region, the more particles that can be inserted at any one +timestep. Particles are inserted again after enough time has elapsed +that the previously inserted particles fall out of the insertion +volume under the influence of gravity. Insertions continue every so +many timesteps until the desired # of particles has been inserted.
All other keywords are optional with defaults as shown below.
diff --git a/doc/fix_pour.txt b/doc/fix_pour.txt index 564b8d7bb9..660cf4e818 100644 --- a/doc/fix_pour.txt +++ b/doc/fix_pour.txt @@ -98,12 +98,16 @@ its value. Each timestep particles are inserted, they are placed randomly inside the insertion volume so as to mimic a stream of poured particles. If -they are molecules they are also oriented randomly. The larger the -volume, the more particles that can be inserted at any one timestep. -Particles are inserted again after enough time has elapsed that the -previously inserted particles fall out of the insertion volume under -the influence of gravity. Insertions continue every so many timesteps -until the desired # of particles has been inserted. +they are molecules they are also oriented randomly. Each atom in the +particle is tested for overlaps with existing particles, including +effects due to periodic boundary conditions if applicable. If an +overlap is detected, another random insertion attempt is made; see the +{vol} keyword discussion below. The larger the volume of the +insertion region, the more particles that can be inserted at any one +timestep. Particles are inserted again after enough time has elapsed +that the previously inserted particles fall out of the insertion +volume under the influence of gravity. Insertions continue every so +many timesteps until the desired # of particles has been inserted. All other keywords are optional with defaults as shown below.