This package provides a self-consistent quantum treatment of the +vibrational modes in a classical molecular dynamics simulation. By +coupling the MD simulation to a colored thermostat, it introduces zero +point energy into the system, alter the energy power spectrum and the +heat capacity towards their quantum nature. This package could be of +interest if one wants to model systems at temperatures lower than +their classical limits or when temperatures ramp up across the +classical limits in the simulation. +
+See these two doc pages to get started: +
+fix qtb provides quantum nulcear correction through a +colored thermostat and can be used with other time integration schemes +like fix nve or fix nph. +
+fix qbmsst enables quantum nuclear correction of a +multi-scale shock technique simulation by coupling the quantum thermal +bath with the shocked system. +
+The person who created this package is Yuan Shen (sy0302 at +stanford.edu) at Stanford University. Contact him directly if you +have questions. +
+This package contains a implementation for LAMMPS of the ReaxFF force diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt index 13182ac008..fec4b5d8e1 100644 --- a/doc/Section_packages.txt +++ b/doc/Section_packages.txt @@ -128,6 +128,7 @@ USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfi USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, - USER-PHONON, phonon dynamical matrix, Ling-Ti Kong (Shanghai Jiao Tong U), "fix phonon"_fix_phonon.html, USER/phonon, -, - USER-QMMM, QM/MM coupling, Axel Kohlmeyer (Temple U), "fix qmmm"_fix_qmmm.html, USER/qmmm, -, lib/qmmm +USER-QTB, quantum nuclear effects, Yuan Shen (Stanford), "fix qtb"_fix_qtb.html "fix_qbmsst"_fix_qbmsst.html, qtb, -, - USER-QUIP, QM/MM coupling, Albert Bartok-Partay (U Cambridge), "fix quip"_fix_quip.html, USER/quip, -, lib/quip USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, - USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_USER/sph/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, - @@ -535,6 +536,33 @@ The person who created this package is Axel Kohlmeyer at Temple U :line +USER-QTB package :h4 + +This package provides a self-consistent quantum treatment of the +vibrational modes in a classical molecular dynamics simulation. By +coupling the MD simulation to a colored thermostat, it introduces zero +point energy into the system, alter the energy power spectrum and the +heat capacity towards their quantum nature. This package could be of +interest if one wants to model systems at temperatures lower than +their classical limits or when temperatures ramp up across the +classical limits in the simulation. + +See these two doc pages to get started: + +"fix qtb"_fix_qtb.html provides quantum nulcear correction through a +colored thermostat and can be used with other time integration schemes +like "fix nve"_fix_nve.html or "fix nph"_fix_nh.html. + +"fix qbmsst"_fix_qbmsst.html enables quantum nuclear correction of a +multi-scale shock technique simulation by coupling the quantum thermal +bath with the shocked system. + +The person who created this package is Yuan Shen (sy0302 at +stanford.edu) at Stanford University. Contact him directly if you +have questions. + +:line + USER-REAXC package :h4 This package contains a implementation for LAMMPS of the ReaxFF force diff --git a/doc/compute_saed.html b/doc/compute_saed.html index c8f4ad0cec..88a2fbb521 100644 --- a/doc/compute_saed.html +++ b/doc/compute_saed.html @@ -160,7 +160,11 @@ options.
Restrictions:
-The compute_saed command does not work for triclinic cells. +
This command is part of the USER-DIFFRACTION package. It is only +enabled if LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+This command does not work for triclinic cells.
Related commands:
diff --git a/doc/compute_xrd.html b/doc/compute_xrd.html index 253f936a21..be78543107 100644 --- a/doc/compute_xrd.html +++ b/doc/compute_xrd.html @@ -182,7 +182,11 @@ options.Restrictions:
-The compute_xrd command does not work for triclinic cells. +
This command is part of the USER-DIFFRACTION package. It is only +enabled if LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+This command does not work for triclinic cells.
Related commands:
diff --git a/doc/fix_saed_vtk.html b/doc/fix_saed_vtk.html index 370ebe7856..233444c6d7 100644 --- a/doc/fix_saed_vtk.html +++ b/doc/fix_saed_vtk.html @@ -170,6 +170,10 @@ minimization.Restrictions:
+This command is part of the USER-DIFFRACTION package. It is only +enabled if LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
The attributes for fix_saed_vtk must match the values assigned in the associated compute_saed command.