Loading doc/src/Section_howto.txt +2 −2 Original line number Diff line number Diff line Loading @@ -2729,7 +2729,7 @@ production runs and is only required during equilibration. This way one is consistent with literature (based on the code packages DL_POLY or GULP for instance). The mentioned energy transfer will typically lead to a a small drift The mentioned energy transfer will typically lead to a small drift in total energy over time. This internal energy can be monitored using the "compute chunk/atom"_compute_chunk_atom.html and "compute temp/chunk"_compute_temp_chunk.html commands. The internal kinetic Loading Loading @@ -2830,7 +2830,7 @@ temp/drude"_compute_temp_drude.html. This requires also to use the command {comm_modify vel yes}. Short-range damping of the induced dipole interactions can be achieved using Thole functions through the the "pair style using Thole functions through the "pair style thole"_pair_thole.html in "pair_style hybrid/overlay"_pair_hybrid.html with a Coulomb pair style. It may be useful to use {coul/long/cs} or similar from the CORESHELL package if the core and Drude particle come Loading doc/src/Section_start.txt +1 −1 Original line number Diff line number Diff line Loading @@ -706,7 +706,7 @@ future changes to LAMMPS. User packages, such as user-atc or user-omp, have been contributed by users, and always begin with the user prefix. If they are a single command (single file), they are typically in the user-misc package. Otherwise, they are a a set of files grouped together which add a Otherwise, they are a set of files grouped together which add a specific functionality to the code. User packages don't necessarily meet the requirements of the standard Loading doc/src/compute_centro_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -114,7 +114,7 @@ local defects surrounding the central atom, as described above. For the {axes yes} case, the vector components are also unitless, since they represent spatial directions. Here are typical centro-symmetry values, from a a nanoindentation Here are typical centro-symmetry values, from a nanoindentation simulation into gold (FCC). These were provided by Jon Zimmerman (Sandia): Loading doc/src/compute_chunk_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -536,7 +536,7 @@ For the {bin/cylinder} style the details are as follows. If {discard} is set to {yes}, an out-of-domain atom will have its chunk ID set to 0. If {discard} is set to {no}, the atom will have its chunk ID set to the first or last bin in both the radial and axis dimensions. If {discard} is set to {mixed}, which is the default, the the radial {discard} is set to {mixed}, which is the default, the radial dimension is treated the same as for {discard} = no. But for the axis dimensinon, it will only have its chunk ID set to the first or last bin if bins extend to the simulation box boundary in the axis Loading doc/src/compute_stress_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -60,7 +60,7 @@ produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction) is assigned in equal portions to each atom in the set. E.g. 1/4 of the dihedral virial to each of the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied to atoms in a a water molecule via the "fix shake"_fix_shake.html to atoms in a water molecule via the "fix shake"_fix_shake.html command. If no extra keywords are listed, all of the terms in this formula are Loading Loading
doc/src/Section_howto.txt +2 −2 Original line number Diff line number Diff line Loading @@ -2729,7 +2729,7 @@ production runs and is only required during equilibration. This way one is consistent with literature (based on the code packages DL_POLY or GULP for instance). The mentioned energy transfer will typically lead to a a small drift The mentioned energy transfer will typically lead to a small drift in total energy over time. This internal energy can be monitored using the "compute chunk/atom"_compute_chunk_atom.html and "compute temp/chunk"_compute_temp_chunk.html commands. The internal kinetic Loading Loading @@ -2830,7 +2830,7 @@ temp/drude"_compute_temp_drude.html. This requires also to use the command {comm_modify vel yes}. Short-range damping of the induced dipole interactions can be achieved using Thole functions through the the "pair style using Thole functions through the "pair style thole"_pair_thole.html in "pair_style hybrid/overlay"_pair_hybrid.html with a Coulomb pair style. It may be useful to use {coul/long/cs} or similar from the CORESHELL package if the core and Drude particle come Loading
doc/src/Section_start.txt +1 −1 Original line number Diff line number Diff line Loading @@ -706,7 +706,7 @@ future changes to LAMMPS. User packages, such as user-atc or user-omp, have been contributed by users, and always begin with the user prefix. If they are a single command (single file), they are typically in the user-misc package. Otherwise, they are a a set of files grouped together which add a Otherwise, they are a set of files grouped together which add a specific functionality to the code. User packages don't necessarily meet the requirements of the standard Loading
doc/src/compute_centro_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -114,7 +114,7 @@ local defects surrounding the central atom, as described above. For the {axes yes} case, the vector components are also unitless, since they represent spatial directions. Here are typical centro-symmetry values, from a a nanoindentation Here are typical centro-symmetry values, from a nanoindentation simulation into gold (FCC). These were provided by Jon Zimmerman (Sandia): Loading
doc/src/compute_chunk_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -536,7 +536,7 @@ For the {bin/cylinder} style the details are as follows. If {discard} is set to {yes}, an out-of-domain atom will have its chunk ID set to 0. If {discard} is set to {no}, the atom will have its chunk ID set to the first or last bin in both the radial and axis dimensions. If {discard} is set to {mixed}, which is the default, the the radial {discard} is set to {mixed}, which is the default, the radial dimension is treated the same as for {discard} = no. But for the axis dimensinon, it will only have its chunk ID set to the first or last bin if bins extend to the simulation box boundary in the axis Loading
doc/src/compute_stress_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -60,7 +60,7 @@ produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction) is assigned in equal portions to each atom in the set. E.g. 1/4 of the dihedral virial to each of the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied to atoms in a a water molecule via the "fix shake"_fix_shake.html to atoms in a water molecule via the "fix shake"_fix_shake.html command. If no extra keywords are listed, all of the terms in this formula are Loading
