Loading doc/src/Eqs/pair_zhou.jpg→doc/src/Eqs/pair_momb.jpg (17.4 KiB) File moved. View file doc/src/Eqs/pair_zhou.tex→doc/src/Eqs/pair_momb.tex +0 −0 File moved. View file doc/src/Section_commands.txt +2 −2 Original line number Diff line number Diff line Loading @@ -1035,6 +1035,7 @@ package"_Section_start.html#start_3. "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, "momb"_pair_momb.html, "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, Loading @@ -1061,8 +1062,7 @@ package"_Section_start.html#start_3. "table/rx"_pair_table_rx.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, "tip4p/long/soft (o)"_pair_lj_soft.html, "zhou"_pair_zhou.html :tb(c=4,ea=c) "tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) :line Loading doc/src/pair_zhou.txt→doc/src/pair_momb.txt +10 −10 Original line number Diff line number Diff line Loading @@ -6,11 +6,11 @@ :line pair_style zhou command :h3 pair_style momb command :h3 [Syntax:] pair_style zhou cutoff s6 d :pre pair_style momb cutoff s6 d :pre cutoff = global cutoff (distance units) s6 = global scaling factor of the exchange-correlation functional used (unitless) Loading @@ -18,22 +18,22 @@ d = damping scaling factor of Grimme's method (unitless) :ul [Examples:] pair_style zhou 12.0 0.75 20.0 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 :pre pair_style momb 12.0 0.75 20.0 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 :pre pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre pair_coeff 1 2 momb 0.0 1.0 1.0 10.2847 2.361 :pre [Description:] Style {zhou} computes pairwise van der Waals (vdW) and short-range interactions using the Style {momb} computes pairwise van der Waals (vdW) and short-range interactions using the Morse potential and "(Grimme)"_#Grimme method implemented in the Many-Body Metal-Organic (MOMB) force field described comprehensively in "(Fichthorn)"_#Fichthorn and "(Zhou)"_#Zhou4. The Grimme's method is widely used to correct for dispersion "(Zhou)"_#Zhou4. Grimme's method is widely used to correct for dispersion in density functional theory calculations. :c,image(Eqs/pair_zhou.jpg) :c,image(Eqs/pair_momb.jpg) For the {zhou} pair style, the following coefficients must be defined for each For the {momb} pair style, the following coefficients must be defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the examples above, or in the data file or restart files read by the "read_data"_read_data.html as described below: Loading @@ -49,7 +49,7 @@ Rr (distance units, typically sum of atomic vdW radii) :ul [Restrictions:] This style is part of the USER-MISC package. It is only enabled if LAMMPS is build with that package. See the "Making of LAMMPS is built with that package. See the "Making of LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] Loading doc/src/pairs.txt +1 −1 Original line number Diff line number Diff line Loading @@ -60,6 +60,7 @@ Pair Styles :h1 pair_meam_sw_spline pair_mgpt pair_mie pair_momb pair_morse pair_multi_lucy pair_multi_lucy_rx Loading Loading @@ -101,6 +102,5 @@ Pair Styles :h1 pair_yukawa_colloid pair_zbl pair_zero pair_zhou END_RST --> Loading
doc/src/Section_commands.txt +2 −2 Original line number Diff line number Diff line Loading @@ -1035,6 +1035,7 @@ package"_Section_start.html#start_3. "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, "momb"_pair_momb.html, "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, Loading @@ -1061,8 +1062,7 @@ package"_Section_start.html#start_3. "table/rx"_pair_table_rx.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, "tip4p/long/soft (o)"_pair_lj_soft.html, "zhou"_pair_zhou.html :tb(c=4,ea=c) "tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) :line Loading
doc/src/pair_zhou.txt→doc/src/pair_momb.txt +10 −10 Original line number Diff line number Diff line Loading @@ -6,11 +6,11 @@ :line pair_style zhou command :h3 pair_style momb command :h3 [Syntax:] pair_style zhou cutoff s6 d :pre pair_style momb cutoff s6 d :pre cutoff = global cutoff (distance units) s6 = global scaling factor of the exchange-correlation functional used (unitless) Loading @@ -18,22 +18,22 @@ d = damping scaling factor of Grimme's method (unitless) :ul [Examples:] pair_style zhou 12.0 0.75 20.0 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 :pre pair_style momb 12.0 0.75 20.0 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 :pre pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre pair_coeff 1 2 momb 0.0 1.0 1.0 10.2847 2.361 :pre [Description:] Style {zhou} computes pairwise van der Waals (vdW) and short-range interactions using the Style {momb} computes pairwise van der Waals (vdW) and short-range interactions using the Morse potential and "(Grimme)"_#Grimme method implemented in the Many-Body Metal-Organic (MOMB) force field described comprehensively in "(Fichthorn)"_#Fichthorn and "(Zhou)"_#Zhou4. The Grimme's method is widely used to correct for dispersion "(Zhou)"_#Zhou4. Grimme's method is widely used to correct for dispersion in density functional theory calculations. :c,image(Eqs/pair_zhou.jpg) :c,image(Eqs/pair_momb.jpg) For the {zhou} pair style, the following coefficients must be defined for each For the {momb} pair style, the following coefficients must be defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the examples above, or in the data file or restart files read by the "read_data"_read_data.html as described below: Loading @@ -49,7 +49,7 @@ Rr (distance units, typically sum of atomic vdW radii) :ul [Restrictions:] This style is part of the USER-MISC package. It is only enabled if LAMMPS is build with that package. See the "Making of LAMMPS is built with that package. See the "Making of LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] Loading
doc/src/pairs.txt +1 −1 Original line number Diff line number Diff line Loading @@ -60,6 +60,7 @@ Pair Styles :h1 pair_meam_sw_spline pair_mgpt pair_mie pair_momb pair_morse pair_multi_lucy pair_multi_lucy_rx Loading Loading @@ -101,6 +102,5 @@ Pair Styles :h1 pair_yukawa_colloid pair_zbl pair_zero pair_zhou END_RST -->
